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2131-62-6,MFCD00041369
Catalog No.:AA00BDW3

2131-62-6 | 4-CARBOXYPHENYL ISOTHIOCYANATE

Pack Size
Purity
Availability
Price(USD)
Quantity
  
1g
97%
in stock  
$86.00   $60.00
- +
5g
97%
in stock  
$229.00   $160.00
- +
25g
97%
in stock  
$658.00   $460.00
- +
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
Technical Information
Catalog Number:
AA00BDW3
Chemical Name:
4-CARBOXYPHENYL ISOTHIOCYANATE
CAS Number:
2131-62-6
Molecular Formula:
C8H5NO2S
Molecular Weight:
179.1958
MDL Number:
MFCD00041369
SMILES:
S=C=Nc1ccc(cc1)C(=O)O
NSC Number:
52064
Properties
Properties
 
Storage:
2-8℃;  

Computed Properties
 
Complexity:
215  
Covalently-Bonded Unit Count:
1  
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Rotatable Bond Count:
2  
XLogP3:
3.5  

Downstream Synthesis Route

[1]DaSilva,CláudiaB.;Kroetz,Thais;Santos,FabianoS.;Rodembusch,FabianoS.[JournaloftheBrazilianChemicalSociety,2017,vol.28,#9,p.1830-1841]

[2]Browne;Dyson[JournaloftheChemicalSociety,1934,p.178]

[3]CurrentPatentAssignee:QINETIQGROUPPLC-EP664825,1999,B1

[4]Luo,Rusong;Laitinen,Tuomo;Teng,Liyan;Nevalainen,Tapio;Lahtela-Kakkonen,Maija;Zheng,Baofu;Wang,Honghai;Poso,Antti;Zhang,Xuelian[Lettersindrugdesignanddiscovery,2013,vol.10,#7,p.640-650]

[5]CurrentPatentAssignee:AVIENNEPHARMACEUTICALS-WO2013/57183,2013,A1Locationinpatent:Page/Pagecolumn13

[6]CurrentPatentAssignee:AVIENNEPHARMACEUTICALS;ABBOTTLABORATORIESINC-US2013/102645,2013,A1Locationinpatent:Paragraph0043;0044;0045

[1]Duffy,KevinJ.;Shaw,AnthonyN.;Delorme,Evelyne;Dillon,SusanB.;Erickson-Miller,Connie;Giampa,Leslie;Huang,Yifang;Keenan,RichardM.;Lamb,Peter;Liu,Nannan;Miller,StephenG.;Price,AlanT.;Rosen,Jon;Smith,Heather;Wiggall,KennethJ.;Zhang,Lihua;Luengo,JuanI.[JournalofMedicinalChemistry,2002,vol.45,#17,p.3573-3575]

[1]Viswanathan,N.;Desai,RanjitC.[IndianJournalofChemistry-SectionBOrganicandMedicinalChemistry,1981,vol.<B>20,#4,p.308-310]

[2]Viswanathan,N.;Desai,RanjitC.[IndianJournalofChemistry-SectionBOrganicandMedicinalChemistry,1981,vol.<B>20,#4,p.308-310]

[1]Patent:WO2004/33433,2004,A1.Locationinpatent:Page236;237

2131-62-6    120-35-4   
4-3-(2-Methoxy-5-phenylcarbamoyl-phenyl)-thioureido-benzoicacid 

[1]Patent:US6268387,2001,B1

Literature
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SDS
Tags:2131-62-6 Molecular Formula|2131-62-6 MDL|2131-62-6 SMILES|2131-62-6 4-CARBOXYPHENYL ISOTHIOCYANATE