AG003J5X

Name: 3-Carboxyphenyl isothiocyanate
Brand: Angene Chemical
SKU: AG003J5X

2131-63-7 | 3-Carboxyphenyl isothiocyanate

AG003J5X

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CAS Number	2131-63-7
Catalog Number	AG003J5X(AGN-PC-0JLP3J)
Chemical Name	3-Carboxyphenyl isothiocyanate
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
MDL Number	MFCD00041367
Molecular Formula	C8H5NO2S
Molecular Weight	179.1958
NSC Number	53162
SMILES	C(=O)(O)C=1C=C(C=CC1)N=C=S
Synonyms	3-Isothiocyanatobenzoic acid, 3-Carboxyphenyl isothiocyanate, 2131-63-7, Benzoic acid, 3-isothiocyanato-, 3-Carboxyphenylisothiocyanate, Benzoic acid,3-isothiocyanato-, PJRBPKOOGLKPFB-UHFFFAOYSA-N, MFCD00041367, NSC53162, ACMC-20an7x, AC1Q7EWA, AC1L2NX5, AC1Q73II, m-carboxyphenyl isothiocyanate, 3-Isothiocyanato-benzoic acid, SCHEMBL687302, 3-Isothiocyanatobenzoic acid #, CTK4E6453, DTXSID00175580, ALBB-000195, ZINC1684356, ZX-AN000192, 7237AD, FCH917868, NSC-53162, SBB028494, STK502216, AKOS002657883, ACM2131637, CHM0023424, VZ26536, CC-14586, DB-045544, TR-009997, BB 0240810, FT-0615933, R1712, ST50825136, C-06529, J-013989, I01-15570, C8H5NO2S, CID75046, AR-1F3878, 21857-92-1,

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

CERTIFICATE OF ANALYSIS

Analysis Data:

Test:

Result:

Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

Date:

Reviewed by:Jessie

Date:

Angene International Limited