AG000DVO

117186-02-4 | Benzoic acid, 3-methyl-5-(trifluoromethyl)-

AG000DVO

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CAS Number	117186-02-4
Catalog Number	AG000DVO(AGN-PC-0KKWYJ)
Chemical Name	Benzoic acid, 3-methyl-5-(trifluoromethyl)-
IUPAC Name	3-methyl-5-(trifluoromethyl)benzoic acid
InChI	InChI=1S/C9H7F3O2/c1-5-2-6(8(13)14)4-7(3-5)9(10,11)12/h2-4H,1H3,(H,13,14)
InChI Key	QJSRENHDYMAJIL-UHFFFAOYSA-N
MDL Number	MFCD01631590
Molecular Formula	C9H7F3O2
Molecular Weight	204.1459
SMILES	CC1=CC(=CC(=C1)C(O)=O)C(F)(F)F
Synonyms	3-methyl-5-(trifluoromethyl)benzoic Acid, 117186-02-4, 3-METHYL-5-TRIFLUOROMETHYLBENZOIC ACID, Benzoic acid, 3-methyl-5-(trifluoromethyl)-, 3-Methyl-5-trifluoromethyl-benzoic acid, 3-Carboxy-5-methylbenzotrifluoride, MFCD01631590, AC1MCQBU, PubChem16302, ACMC-1BPP2, 3-METHYL-5-(TRIFLUOROMETHYL)BENZOICACID, KSC495M6N, SCHEMBL2926459, CTK3J5666, DTXSID10379597, QJSRENHDYMAJIL-UHFFFAOYSA-N, ACT07356, KS-00000YX1, ZINC2382291, ZX-AP002850, ANW-17006, CL8095, PC0448, SBB093239, AKOS015956003, AB09380, FCH1320673, PS-8151, TRA0088270, 5-methyl-3-(trifluoromethyl)benzoic acid, AJ-34824, AK-32940, AM807413, AB0047248, AX8088089, RT-002629, FT-0616101, ST24042326, Z7810, A20400, B-6515, C9H7F3O2, CID2775588,

Complexity	225
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	204.04g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	204.148g/mol
Monoisotopic Mass	204.04g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	37.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.7

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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