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614-16-4,MFCD00001942
Catalog No.:AA00IAS3

614-16-4 | Benzoylacetonitrile

Pack Size
Purity
Availability
Price(USD)
Quantity
  
5g
95%
in stock  
$18.00   $13.00
- +
25g
≥98%
in stock  
$22.00   $15.00
- +
100g
95%
in stock  
$80.00   $56.00
- +
500g
98%
in stock  
$321.00 $225.00
  • Technical Information
  • Properties
  • Literature
  • Request for Quotation
  • Download SDS
Technical Information
Catalog Number:
AA00IAS3
Chemical Name:
Benzoylacetonitrile
CAS Number:
614-16-4
Molecular Formula:
C9H7NO
Molecular Weight:
145.1580
MDL Number:
MFCD00001942
SMILES:
N#CCC(=O)c1ccccc1
NSC Number:
4713
Properties
Properties
 
BP:
160°C at 760 mmHg  
Form:
Solid  
MP:
82-83 °C(lit.)  
Refractive Index:
1.4500 (estimate)  
Storage:
Keep in dry area;Room Temperature;  

Computed Properties
 
Complexity:
183  
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0  
Defined Bond Stereocenter Count:
0  
Formal Charge:
0  
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0  
Isotope Atom Count:
0  
Rotatable Bond Count:
2  
Undefined Atom Stereocenter Count:
0  
Undefined Bond Stereocenter Count:
0  
XLogP3:
1  

Literature

Title: Rhodium-catalyzed cascade oxidative annulation leading to substituted naphtho[1,8-bc]pyrans by sequential cleavage of C(sp2)-H/C(sp3)-H and C(sp2)-H/O-H bonds.

Journal: Journal of the American Chemical Society 20121003

Title: Synthesis of benzoylacetonitriles from Pd-catalyzed carbonylation of aryl iodides and trimethylsilylacetonitrile.

Journal: Organic letters 20120217

Title: Highly regio- and stereoselective Diels-Alder cycloadditions via two-step and multicomponent reactions promoted by infrared irradiation under solvent-free conditions.

Journal: International journal of molecular sciences 20120101

Title: Synthesis of Diarylpyrazoles Containing a Phenylsulphone or Carbonitrile Moiety and their Chalcones as Possible Anti-Inflammatory Agents.

Journal: Scientia pharmaceutica 20110101

Title: 2,6-Diphenyl-4-(2-thien-yl)-1,4-dihydro-pyridine-3,5-dicarbonitrile.

Journal: Acta crystallographica. Section E, Structure reports online 20090901

Title: 1-(4-Methoxy-phen-yl)-3-phenyl-1H-pyrazol-5-amine.

Journal: Acta crystallographica. Section E, Structure reports online 20090501

Title: Synthesis and antimicrobial activity of some new pyrazole, fused pyrazolo[3,4-d]-pyrimidine and pyrazolo[4,3-e][1,2,4]-triazolo[1,5-c]pyrimidine derivatives.

Journal: Molecules (Basel, Switzerland) 20080729

Title: Synthesis and antibacterial activity of some new 1-heteroaryl-5-amino-3H/methyl-4-phenylpyrazoles.

Journal: Bioorganic & medicinal chemistry 20060315

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Tags:614-16-4 Molecular Formula|614-16-4 MDL|614-16-4 SMILES|614-16-4 Benzoylacetonitrile
Catalog No.: AA00IAS3
614-16-4,MFCD00001942
614-16-4 | Benzoylacetonitrile
Pack Size： 5g
Purity： 95%
in stock
$18.00 $13.00
Pack Size： 25g
Purity： ≥98%
in stock
$22.00 $15.00
Pack Size： 100g
Purity： 95%
in stock
$80.00 $56.00
Pack Size： 500g
Purity： 98%
in stock
$321.00 $225.00
Quantity
- +
Add to Card
Order Now
bulk Quotation Request
Technical Information
Catalog Number: AA00IAS3
Chemical Name: Benzoylacetonitrile
CAS Number: 614-16-4
Molecular Formula: C9H7NO
Molecular Weight: 145.1580
MDL Number: MFCD00001942
SMILES: N#CCC(=O)c1ccccc1
NSC Number: 4713
Properties
BP: 160°C at 760 mmHg  
Form: Solid  
MP: 82-83 °C(lit.)  
Refractive Index: 1.4500 (estimate)  
Storage: Keep in dry area;Room Temperature;  
Complexity: 183  
Covalently-Bonded Unit Count: 1  
Defined Atom Stereocenter Count: 0  
Defined Bond Stereocenter Count: 0  
Formal Charge: 0  
Heavy Atom Count: 11  
Hydrogen Bond Acceptor Count: 2  
Hydrogen Bond Donor Count: 0  
Isotope Atom Count: 0  
Rotatable Bond Count: 2  
Undefined Atom Stereocenter Count: 0  
Undefined Bond Stereocenter Count: 0  
XLogP3: 1  
Literature fold

Title: Rhodium-catalyzed cascade oxidative annulation leading to substituted naphtho[1,8-bc]pyrans by sequential cleavage of C(sp2)-H/C(sp3)-H and C(sp2)-H/O-H bonds.

Journal: Journal of the American Chemical Society20121003

Title: Synthesis of benzoylacetonitriles from Pd-catalyzed carbonylation of aryl iodides and trimethylsilylacetonitrile.

Journal: Organic letters20120217

Title: Highly regio- and stereoselective Diels-Alder cycloadditions via two-step and multicomponent reactions promoted by infrared irradiation under solvent-free conditions.

Journal: International journal of molecular sciences20120101

Title: Synthesis of Diarylpyrazoles Containing a Phenylsulphone or Carbonitrile Moiety and their Chalcones as Possible Anti-Inflammatory Agents.

Journal: Scientia pharmaceutica20110101

Title: 2,6-Diphenyl-4-(2-thien-yl)-1,4-dihydro-pyridine-3,5-dicarbonitrile.

Journal: Acta crystallographica. Section E, Structure reports online20090901

Title: 1-(4-Methoxy-phen-yl)-3-phenyl-1H-pyrazol-5-amine.

Journal: Acta crystallographica. Section E, Structure reports online20090501

Title: Synthesis and antimicrobial activity of some new pyrazole, fused pyrazolo[3,4-d]-pyrimidine and pyrazolo[4,3-e][1,2,4]-triazolo[1,5-c]pyrimidine derivatives.

Journal: Molecules (Basel, Switzerland)20080729

Title: Synthesis and antibacterial activity of some new 1-heteroaryl-5-amino-3H/methyl-4-phenylpyrazoles.

Journal: Bioorganic & medicinal chemistry20060315

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Historical Records
1157100-04-3
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