3032-92-6,MFCD04974058
Catalog No.:AA002ZPA

3032-92-6 | 4-Ethynylbenzonitrile

Pack Size
Purity
Availability
Price(USD)
Quantity
  
250mg
98%
in stock  
$6.00   $4.00
- +
1g
98%
in stock  
$7.00   $5.00
- +
5g
98%
in stock  
$26.00   $18.00
- +
10g
98%
in stock  
$51.00   $36.00
- +
25g
98%
in stock  
$125.00   $88.00
- +
  • Technical Information
  • Properties
  • Upstream Synthesis Route
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
Technical Information
Catalog Number:
AA002ZPA
Chemical Name:
4-Ethynylbenzonitrile
CAS Number:
3032-92-6
Molecular Formula:
C9H5N
Molecular Weight:
127.1427
MDL Number:
MFCD04974058
SMILES:
C#Cc1ccc(cc1)C#N
Properties
Properties
 
Form:
Solid  
MP:
156-160 °C(lit.)  
Storage:
2-8℃;  

Computed Properties
 
Complexity:
191  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0  
Defined Bond Stereocenter Count:
0  
Formal Charge:
0  
Heavy Atom Count:
10  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
0  
Isotope Atom Count:
0  
Rotatable Bond Count:
1  
Undefined Atom Stereocenter Count:
0  
Undefined Bond Stereocenter Count:
0  
XLogP3:
1.9  

Upstream Synthesis Route

[1]Tetrahedron,2003,vol.59,#3,p.287-293

[2]JournalofMedicinalChemistry,1998,vol.41,#21,p.4036-4052

[3]JournaloftheAmericanChemicalSociety,1997,vol.119,#43,p.10401-10412

[4]JournalofOrganicChemistry,2014,vol.79,#16,p.7342-7357

[5]NewJournalofChemistry,2017,vol.41,#6,p.2296-2308

[6]JournalofMaterialsChemistryC,2015,vol.4,#1,p.193-200

[7]Synthesis,1980,#8,p.627-630

[8]Tetrahedron,2011,vol.67,#1,p.125-143

[9]TetrahedronLetters,2006,vol.47,#46,p.8147-8150

[10]JournaloftheAmericanChemicalSociety,2017,vol.139,#14,p.5164-5174

[11]ChemicalCommunications,2015,vol.51,#42,p.8825-8828

[12]OrganicLetters,2013,vol.15,#4,p.936-939

[13]HelveticaChimicaActa,2000,vol.83,#11,p.2926-2938

[14]OrganicLetters,2012,vol.14,#15,p.3970-3973

[15]ChemistryLetters,2014,vol.43,#10,p.1548-1550

[16]ChineseJournalofChemistry,2015,vol.33,#8,p.967-973

[17]Patent:CN107459438,2017,A,.Locationinpatent:Paragraph0070;0071

[18]JournalofOrganicChemistry,2005,vol.70,#4,p.1134-1146

[19]Tetrahedron,2010,vol.66,#29,p.5479-5485

[20]JournalofMedicinalChemistry,1997,vol.40,#5,p.717-729

[21]BioorganicandMedicinalChemistry,2010,vol.18,#2,p.557-566

[22]Patent:US2002/169200,2002,A1,

[23]InorganicChemistry,2018,vol.57,#12,p.7208-7221

[24]JournalofMaterialsChemistry,2011,vol.21,#36,p.14041-14047

[25]RSCAdvances,2016,vol.6,#95,p.92845-92851

[26]Patent:WO2006/2099,2006,A2,.Locationinpatent:Page/Pagecolumn207

[27]ChemicalCommunications,2007,#35,p.3637-3639

[28]OrganicLetters,2018,vol.20,#16,p.4880-4884

[29]AustralianJournalofChemistry,1994,vol.47,#2,p.247-262

[30]JournalofOrganicChemistry,2004,vol.69,#5,p.1752-1755

[31]JournaloftheAmericanChemicalSociety,2005,vol.127,#26,p.9332-9333

[32]JournaloftheAmericanChemicalSociety,2006,vol.128,#14,p.4504-4505

[33]OrganicLetters,2006,vol.8,#4,p.717-720

[34]Organicandbiomolecularchemistry,2003,vol.1,#3,p.498-506

[35]Chemistry-AEuropeanJournal,2001,vol.7,#23,p.5118-5134

[36]JournalofOrganicChemistry,2007,vol.72,#13,p.4750-4755

[37]JournalofChemicalResearch,2008,#12,p.669-678

[38]JournalofOrganicChemistry,2009,vol.74,#10,p.3776-3782

[39]Tetrahedron,2010,vol.66,#48,p.9415-9420

[40]JournalofMaterialsChemistry,2010,vol.20,#43,p.9775-9786

[41]AngewandteChemie-InternationalEdition,2011,vol.50,#49,p.11777-11781

[42]ChemicalCommunications,2012,vol.48,#15,p.2080-2082

[43]JournalofFluorineChemistry,2012,vol.135,p.231-239

[44]OrganicLetters,2012,vol.14,#11,p.2846-2849

[45]CanadianJournalofChemistry,2012,vol.90,#11,p.994-1014

[46]Chemistry-AEuropeanJournal,2014,vol.20,#10,p.2746-2749

[47]ChemicalCommunications,2014,vol.50,#57,p.7666-7669

[48]OrganicLetters,2014,vol.16,#24,p.6302-6305

[49]OrganicLetters,2014,vol.16,#18,p.4722-4725

[50]TetrahedronLetters,2015,vol.56,#51,p.7105-7107

[51]AngewandteChemie-InternationalEdition,2016,vol.55,#19,p.5754-5759

[52]Angew.Chem.,2016,vol.128,p.5848-5853,6

[53]Patent:WO2016/55947,2016,A1,.Locationinpatent:Page/Pagecolumn60

[54]EuropeanJournalofOrganicChemistry,2016,vol.2016,#18,p.3056-3059

[55]JournalofOrganicChemistry,2018,vol.83,#4,p.2250-2255

[1]Patent:CN107641088,2018,A,.Locationinpatent:Paragraph0060;0061;0062

[1]AngewandteChemie,InternationalEdition,2009,vol.48,p.4017-4021

[2]AngewandteChemie,2009,vol.121,p.4077-4081

[3]RSCAdvances,2014,vol.4,#103,p.59297-59301

[1]AdvancedSynthesisandCatalysis,2015,vol.357,#2-3,p.553-560

[2]OrganicLetters,2015,vol.17,#18,p.4640-4643

[1]Patent:WO2005/82898,2005,A1,.Locationinpatent:Page/Pagecolumn62

Downstream Synthesis Route

[1]JournaloftheAmericanChemicalSociety,1999,vol.121,p.8204-8215

110-91-8    13195-50-1    3032-92-6   
(E)-4-2-(5-nitrothien-2-yl)-1-(4-cyanophenyl)vinylmorpholine 
 
(Z)-4-2-(5-nitrothien-2-yl)-1-(4-cyanophenyl)vinylmorpholine 

[1]JournalofOrganicChemistry,2003,vol.68,p.1503-1511

[1]Mandali,PavanKumar;Chand,DillipKumar[Synthesis,2015,vol.47,#11,p.1661-1668]

[2]Saejueng,Pranorm;Bates,CraigG.;Venkataraman[Synthesis,2005,#10,p.1706-1712]

[3]Bates,CraigG.;Saejueng,Pranorm;Murphy,JaclynM.;Venkataraman[OrganicLetters,2002,vol.4,#26,p.4727-4729]

[4]Liu,Juyan;Tian,Miaomiao;Li,Ankun;Ji,Liangshuo;Qiu,Di;Zhao,Xia[TetrahedronLetters,2021,vol.66]

[1]JournalofOrganicChemistry,2005,vol.70,p.1134-1146

[2]JournalofMaterialsChemistryC,2015,vol.3,p.7345-7355

[3]RSCAdvances,2016,vol.6,p.12819-12828

3032-92-6    174518-82-2   
4-(4-bromo-2,5-dimethoxy-phenylethynyl)-benzonitrile 

[1]JournaloftheAmericanChemicalSociety,2005,vol.127,p.9332-9333

Literature

Title: Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.

Journal: Acta crystallographica. Section B, Structural science 20111201

Title: A chemical dynamics, kinetics, and theoretical study on the reaction of the cyano radical (CN; X(2)Sigma+) with phenylacetylene (C6H5CCH; X(1)A1).

Journal: Physical chemistry chemical physics : PCCP 20100821

Title: Hydrogen bonding to multifunctional molecules: spectroscopic and ab initio investigation of 4-ethynylbenzonitrile-(water)(1-3) complexes.

Journal: The journal of physical chemistry. A 20100819

Title: 4,4'-[Thio-phene-2,5-diylbis(ethyne-2,1-di-yl)]dibenzonitrile.

Journal: Acta crystallographica. Section E, Structure reports online 20080401

Title: Silver(I) coordination polymers based on a nano-sized bent bis(3-acetylenylphenyl-(4-cyanophenyl))oxadiazole ligand: the role of ligand isomerism and the templating effect of polyatomic anions and solvent intermediates.

Journal: Inorganic chemistry 20060417

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Related Products of 3032-92-6
Tags:3032-92-6 Molecular Formula|3032-92-6 MDL|3032-92-6 SMILES|3032-92-6 4-Ethynylbenzonitrile
Catalog No.: AA002ZPA
3032-92-6,MFCD04974058
3032-92-6 | 4-Ethynylbenzonitrile
Pack Size: 250mg
Purity: 98%
in stock
$6.00 $4.00
Pack Size: 1g
Purity: 98%
in stock
$7.00 $5.00
Pack Size: 5g
Purity: 98%
in stock
$26.00 $18.00
Pack Size: 10g
Purity: 98%
in stock
$51.00 $36.00
Pack Size: 25g
Purity: 98%
in stock
$125.00 $88.00
Quantity
- +
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Technical Information
Catalog Number: AA002ZPA
Chemical Name: 4-Ethynylbenzonitrile
CAS Number: 3032-92-6
Molecular Formula: C9H5N
Molecular Weight: 127.1427
MDL Number: MFCD04974058
SMILES: C#Cc1ccc(cc1)C#N
Properties
Form: Solid  
MP: 156-160 °C(lit.)  
Storage: 2-8℃;  
Complexity: 191  
Covalently-Bonded Unit Count: 1  
Defined Atom Stereocenter Count: 0  
Defined Bond Stereocenter Count: 0  
Formal Charge: 0  
Heavy Atom Count: 10  
Hydrogen Bond Acceptor Count: 1  
Hydrogen Bond Donor Count: 0  
Isotope Atom Count: 0  
Rotatable Bond Count: 1  
Undefined Atom Stereocenter Count: 0  
Undefined Bond Stereocenter Count: 0  
XLogP3: 1.9  
Upstream Synthesis Route
75867-40-2    3032-92-6 

[1]Tetrahedron,2003,vol.59,#3,p.287-293

[2]JournalofMedicinalChemistry,1998,vol.41,#21,p.4036-4052

[3]JournaloftheAmericanChemicalSociety,1997,vol.119,#43,p.10401-10412

[4]JournalofOrganicChemistry,2014,vol.79,#16,p.7342-7357

[5]NewJournalofChemistry,2017,vol.41,#6,p.2296-2308

[6]JournalofMaterialsChemistryC,2015,vol.4,#1,p.193-200

[7]Synthesis,1980,#8,p.627-630

[8]Tetrahedron,2011,vol.67,#1,p.125-143

[9]TetrahedronLetters,2006,vol.47,#46,p.8147-8150

[10]JournaloftheAmericanChemicalSociety,2017,vol.139,#14,p.5164-5174

[11]ChemicalCommunications,2015,vol.51,#42,p.8825-8828

[12]OrganicLetters,2013,vol.15,#4,p.936-939

[13]HelveticaChimicaActa,2000,vol.83,#11,p.2926-2938

[14]OrganicLetters,2012,vol.14,#15,p.3970-3973

[15]ChemistryLetters,2014,vol.43,#10,p.1548-1550

[16]ChineseJournalofChemistry,2015,vol.33,#8,p.967-973

[17]Patent:CN107459438,2017,A,.Locationinpatent:Paragraph0070;0071

[18]JournalofOrganicChemistry,2005,vol.70,#4,p.1134-1146

[19]Tetrahedron,2010,vol.66,#29,p.5479-5485

[20]JournalofMedicinalChemistry,1997,vol.40,#5,p.717-729

[21]BioorganicandMedicinalChemistry,2010,vol.18,#2,p.557-566

[22]Patent:US2002/169200,2002,A1,

[23]InorganicChemistry,2018,vol.57,#12,p.7208-7221

[24]JournalofMaterialsChemistry,2011,vol.21,#36,p.14041-14047

[25]RSCAdvances,2016,vol.6,#95,p.92845-92851

[26]Patent:WO2006/2099,2006,A2,.Locationinpatent:Page/Pagecolumn207

[27]ChemicalCommunications,2007,#35,p.3637-3639

[28]OrganicLetters,2018,vol.20,#16,p.4880-4884

[29]AustralianJournalofChemistry,1994,vol.47,#2,p.247-262

[30]JournalofOrganicChemistry,2004,vol.69,#5,p.1752-1755

[31]JournaloftheAmericanChemicalSociety,2005,vol.127,#26,p.9332-9333

[32]JournaloftheAmericanChemicalSociety,2006,vol.128,#14,p.4504-4505

[33]OrganicLetters,2006,vol.8,#4,p.717-720

[34]Organicandbiomolecularchemistry,2003,vol.1,#3,p.498-506

[35]Chemistry-AEuropeanJournal,2001,vol.7,#23,p.5118-5134

[36]JournalofOrganicChemistry,2007,vol.72,#13,p.4750-4755

[37]JournalofChemicalResearch,2008,#12,p.669-678

[38]JournalofOrganicChemistry,2009,vol.74,#10,p.3776-3782

[39]Tetrahedron,2010,vol.66,#48,p.9415-9420

[40]JournalofMaterialsChemistry,2010,vol.20,#43,p.9775-9786

[41]AngewandteChemie-InternationalEdition,2011,vol.50,#49,p.11777-11781

[42]ChemicalCommunications,2012,vol.48,#15,p.2080-2082

[43]JournalofFluorineChemistry,2012,vol.135,p.231-239

[44]OrganicLetters,2012,vol.14,#11,p.2846-2849

[45]CanadianJournalofChemistry,2012,vol.90,#11,p.994-1014

[46]Chemistry-AEuropeanJournal,2014,vol.20,#10,p.2746-2749

[47]ChemicalCommunications,2014,vol.50,#57,p.7666-7669

[48]OrganicLetters,2014,vol.16,#24,p.6302-6305

[49]OrganicLetters,2014,vol.16,#18,p.4722-4725

[50]TetrahedronLetters,2015,vol.56,#51,p.7105-7107

[51]AngewandteChemie-InternationalEdition,2016,vol.55,#19,p.5754-5759

[52]Angew.Chem.,2016,vol.128,p.5848-5853,6

[53]Patent:WO2016/55947,2016,A1,.Locationinpatent:Page/Pagecolumn60

[54]EuropeanJournalofOrganicChemistry,2016,vol.2016,#18,p.3056-3059

[55]JournalofOrganicChemistry,2018,vol.83,#4,p.2250-2255

935-14-8    3032-92-6 

[1]Patent:CN107641088,2018,A,.Locationinpatent:Paragraph0060;0061;0062

90965-06-3    105-07-7    3032-92-6 

[1]AngewandteChemie,InternationalEdition,2009,vol.48,p.4017-4021

[2]AngewandteChemie,2009,vol.121,p.4077-4081

[3]RSCAdvances,2014,vol.4,#103,p.59297-59301

131356-52-0    3032-92-6 

[1]AdvancedSynthesisandCatalysis,2015,vol.357,#2-3,p.553-560

[2]OrganicLetters,2015,vol.17,#18,p.4640-4643

97308-62-8    3032-92-6 

[1]Patent:WO2005/82898,2005,A1,.Locationinpatent:Page/Pagecolumn62

Downstream Synthesis Route
7511-49-1    3032-92-6    246247-35-8 

[1]JournaloftheAmericanChemicalSociety,1999,vol.121,p.8204-8215

110-91-8    13195-50-1    3032-92-6   
(E)-4-2-(5-nitrothien-2-yl)-1-(4-cyanophenyl)vinylmorpholine 
 
(Z)-4-2-(5-nitrothien-2-yl)-1-(4-cyanophenyl)vinylmorpholine 

[1]JournalofOrganicChemistry,2003,vol.68,p.1503-1511

533-58-4    3032-92-6    41013-94-9 

[1]Mandali,PavanKumar;Chand,DillipKumar[Synthesis,2015,vol.47,#11,p.1661-1668]

[2]Saejueng,Pranorm;Bates,CraigG.;Venkataraman[Synthesis,2005,#10,p.1706-1712]

[3]Bates,CraigG.;Saejueng,Pranorm;Murphy,JaclynM.;Venkataraman[OrganicLetters,2002,vol.4,#26,p.4727-4729]

[4]Liu,Juyan;Tian,Miaomiao;Li,Ankun;Ji,Liangshuo;Qiu,Di;Zhao,Xia[TetrahedronLetters,2021,vol.66]

3032-92-6    4181-20-8    848568-92-3 

[1]JournalofOrganicChemistry,2005,vol.70,p.1134-1146

[2]JournalofMaterialsChemistryC,2015,vol.3,p.7345-7355

[3]RSCAdvances,2016,vol.6,p.12819-12828

3032-92-6    174518-82-2   
4-(4-bromo-2,5-dimethoxy-phenylethynyl)-benzonitrile 

[1]JournaloftheAmericanChemicalSociety,2005,vol.127,p.9332-9333

Literature fold

Title: Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.

Journal: Acta crystallographica. Section B, Structural science20111201

Title: A chemical dynamics, kinetics, and theoretical study on the reaction of the cyano radical (CN; X(2)Sigma+) with phenylacetylene (C6H5CCH; X(1)A1).

Journal: Physical chemistry chemical physics : PCCP20100821

Title: Hydrogen bonding to multifunctional molecules: spectroscopic and ab initio investigation of 4-ethynylbenzonitrile-(water)(1-3) complexes.

Journal: The journal of physical chemistry. A20100819

Title: 4,4'-[Thio-phene-2,5-diylbis(ethyne-2,1-di-yl)]dibenzonitrile.

Journal: Acta crystallographica. Section E, Structure reports online20080401

Title: Silver(I) coordination polymers based on a nano-sized bent bis(3-acetylenylphenyl-(4-cyanophenyl))oxadiazole ligand: the role of ligand isomerism and the templating effect of polyatomic anions and solvent intermediates.

Journal: Inorganic chemistry20060417

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