AG000CGU

116419-94-4 | Benzoic acid, 4-methyl-3-(trifluoromethyl)-, methyl ester

AG000CGU

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CAS Number	116419-94-4
Catalog Number	AG000CGU(AGN-PC-00INGY)
Chemical Name	Benzoic acid, 4-methyl-3-(trifluoromethyl)-, methyl ester
IUPAC Name	methyl 4-methyl-3-(trifluoromethyl)benzoate
InChI	InChI=1S/C10H9F3O2/c1-6-3-4-7(9(14)15-2)5-8(6)10(11,12)13/h3-5H,1-2H3
InChI Key	LXUTXZRWQVCTTR-UHFFFAOYSA-N
MDL Number	MFCD14698074
Molecular Formula	C10H9F3O2
Molecular Weight	218.1725
SMILES	COC(=O)c1ccc(c(c1)C(F)(F)F)C
Synonyms	116419-94-4, Methyl 4-methyl-3-(trifluoromethyl)benzoate, Benzoic acid, 4-methyl-3-(trifluoromethyl)-, methyl ester, 4-methyl-3-trifluoromethylbenzoic acid methyl ester, 4-Methyl-3-trifluoromethyl benzoic acid methyl ester, ACMC-20mme3, methyl 3-(trifluoromethyl)-4-methylbenzoate, SCHEMBL2772563, CTK0G0493, DTXSID20474587, LXUTXZRWQVCTTR-UHFFFAOYSA-N, MFCD14698074, ZINC47202442, AKOS025213722, AK315218, DS-11282, methyl 4-methyl-3-trifluoromethylbenzoate, FT-0762518, 4-Methyl-3-trifluoromethyl-benzoic acid methyl ester, 4-Methyl-3-(trifluoromethyl)benzoic acid methyl ester, CID11952921,

Complexity	237
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	218.055g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	218.175g/mol
Monoisotopic Mass	218.055g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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