AG00628M

6866-57-5 | 2-(Trifluoromethyl)-1H-benzo[d]imidazole-7-carboxylic acid

AG00628M

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CAS Number	6866-57-5
Catalog Number	AG00628M(AGN-PC-0JUFD2)
Chemical Name	2-(Trifluoromethyl)-1H-benzo[d]imidazole-7-carboxylic acid
IUPAC Name	2-(trifluoromethyl)-1H-benzimidazole-4-carboxylic acid
InChI	InChI=1S/C9H5F3N2O2/c10-9(11,12)8-13-5-3-1-2-4(7(15)16)6(5)14-8/h1-3H,(H,13,14)(H,15,16)
InChI Key	HYGKNIWVMZCKJL-UHFFFAOYSA-N
MDL Number	MFCD06010066
Molecular Formula	C9H5F3N2O2
Molecular Weight	230.1434
SMILES	C(=O)(O)c1c2c([nH]c(n2)C(F)(F)F)ccc1
Synonyms	6866-57-5, 2-(Trifluoromethyl)-1H-benzo[d]imidazole-7-carboxylic acid, 2-(Trifluoromethyl)-1H-1,3-benzodiazole-4-carboxylic acid, 2-(trifluoromethyl)-1H-benzimidazole-4-carboxylic acid, MLS000068204, AC1LCPTA, SCHEMBL2399383, SCHEMBL8597971, CHEMBL1438585, CTK8C0642, KS-00001AAR, DTXSID80349580, HMS2153D07, HMS3323D01, ZINC4102937, 0605AC, ANW-65014, MFCD08277553, AKOS003232061, MCULE-8429617714, SMR000012714, AJ-123990, AX8234742, TC-153759, CS-0038732, SR-01000324989, SR-01000324989-1, 2-Trifluoromethyl-3H-benzoimidazole-4-carboxylic acid, C9H5F3N2O2, CID654080, 1H-Benzimidazole-7-carboxylic acid, 2-(trifluoromethyl)-,

Complexity	295
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	230.03g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	230.146g/mol
Monoisotopic Mass	230.03g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	66A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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