AG00AMQ0

187331-46-0 | Methyl 3-bromo-5-(trifluoromethyl)benzoate

AG00AMQ0

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CAS Number	187331-46-0
Catalog Number	AG00AMQ0(AGN-PC-022XD6)
Chemical Name	Methyl 3-bromo-5-(trifluoromethyl)benzoate
IUPAC Name	methyl 3-bromo-5-(trifluoromethyl)benzoate
InChI	InChI=1S/C9H6BrF3O2/c1-15-8(14)5-2-6(9(11,12)13)4-7(10)3-5/h2-4H,1H3
InChI Key	CHJZZYDOCDJKFY-UHFFFAOYSA-N
MDL Number	MFCD11847338
Molecular Formula	C9H6BrF3O2
Molecular Weight	283.0419
SMILES	O=C(OC)C1=CC(C(F)(F)F)=CC(Br)=C1
Synonyms	METHYL 3-BROMO-5-(TRIFLUOROMETHYL)BENZOATE, 187331-46-0, METHYL 5-BROMO-3-(TRIFLUOROMETHYL)BENZOATE, Benzoic acid, 3-bromo-5-(trifluoromethyl)-, methyl ester, ACMC-209epl, SCHEMBL346670, CTK4D9508, DTXSID40596699, CHJZZYDOCDJKFY-UHFFFAOYSA-N, ACT14337, KS-00000OW1, ANW-23335, MFCD11847338, ZINC38537098, AKOS015834171, RTR-008665, methyl 3-bromo-5-trifluoromethylbenzoate, AJ-95881, AK-53643, CJ-19358, DS-14262, SC-33312, TR-008665, CS-0041179, methyl 3-bromo-5-(trifluoromethyl)-benzoate, Methyl 3-bromo-5-(trifluororomethyl)benzoate, V3989, B-7578, 3-bromo-5-trifluoromethyl-benzoic acid methyl ester, I01-11024, C9H6BrF3O2,

Complexity	242
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	281.95g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	283.044g/mol
Monoisotopic Mass	281.95g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.4

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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