AG003JC2

942077-16-9 | 3-CYANO-5-(TRIFLUOROMETHYL)BENZOIC ACID

AG003JC2

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CAS Number	942077-16-9
Catalog Number	AG003JC2(AGN-PC-0CN2JA)
Chemical Name	3-CYANO-5-(TRIFLUOROMETHYL)BENZOIC ACID
IUPAC Name	3-cyano-5-(trifluoromethyl)benzoic acid
InChI	InChI=1S/C9H4F3NO2/c10-9(11,12)7-2-5(4-13)1-6(3-7)8(14)15/h1-3H,(H,14,15)
InChI Key	CILFQQDMSXNYDM-UHFFFAOYSA-N
MDL Number	MFCD16610738
Molecular Formula	C9H4F3NO2
Molecular Weight	215.1288
SMILES	O=C(O)C1=CC(C(F)(F)F)=CC(C#N)=C1
Synonyms	3-CYANO-5-(TRIFLUOROMETHYL)BENZOIC ACID, 942077-16-9, SCHEMBL545065, KS-00000CYG, CILFQQDMSXNYDM-UHFFFAOYSA-N, ZINC95762006, AKOS025243179, 3-Cyano-5-(trifluoromethyl)benzoicAcid, 3-cyano-5-trifluoromethyl-benzoic acid, AB71279, TRA-0184486, AS-43932, DA-23708, SY030568, CS-0060191, FT-0730431, MFCD16610738 (97%), 3-cyano-5-(trifluoromethyl)-Benzoic acid,

Complexity	304
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	215.019413g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	215.13g/mol
Monoisotopic Mass	215.019413g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	61.1Ų
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.1

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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