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2131-63-7,MFCD00041367
Catalog No.:AA003J35
2131-63-7 | 3-Carboxyphenyl isothiocyanate
Pack Size
Purity
Availability
Price(USD)
Quantity
  
1g
97%
1 week  
$108.00   $75.00
- +
5g
97%
1 week  
$274.00   $192.00
- +
25g
97%
1 week  
$927.00   $649.00
- +
  • Technical Information
  • Properties
  • Literature
  • Request for Quotation
  • Q & A
  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA003J35
Chemical Name:
3-Carboxyphenyl isothiocyanate
CAS Number:
2131-63-7
Molecular Formula:
C8H5NO2S
Molecular Weight:
179.1958
MDL Number:
MFCD00041367
IUPAC Name:
3-isothiocyanatobenzoic acid
InChI:
InChI=1S/C8H5NO2S/c10-8(11)6-2-1-3-7(4-6)9-5-12/h1-4H,(H,10,11)
InChI Key:
PJRBPKOOGLKPFB-UHFFFAOYSA-N
SMILES:
S=C=Nc1cccc(c1)C(=O)O
NSC Number:
53162
Properties
Computed Properties
 
Complexity:
223  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.004g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
179.193g/mol
Monoisotopic Mass:
179.004g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
81.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3  

Synonyms
 
3-Isothiocyanatobenzoic acid 
3-Carboxyphenyl isothiocyanate 
AC1Q7EWA 
AC1L2NX5 
AC1Q73II 
m-carboxyphenyl isothiocyanate 
3-Isothiocyanato-benzoic acid 
SCHEMBL687302 
3-Isothiocyanatobenzoic acid # 
CTK4E6453 
DTXSID00175580 
ALBB-000195 
2131-63-7 
ZINC1684356 
ZX-AN000192 
7237AD 
FCH917868 
NSC-53162 
SBB028494 
STK502216 
AKOS002657883 
ACM2131637 
CHM0023424 
Benzoic acid, 3-isothiocyanato- 
VZ26536 
CC-14586 
DB-045544 
TR-009997 
BB 0240810 
FT-0615933 
R1712 
ST50825136 
C-06529 
J-013989 
3-Carboxyphenylisothiocyanate 
I01-15570 
C8H5NO2S 
CID75046 
AR-1F3878 
21857-92-1 
Benzoic acid,3-isothiocyanato- 
PJRBPKOOGLKPFB-UHFFFAOYSA-N 
MFCD00041367 
NSC53162 
ACMC-20an7x 
Literature
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