AG00DHWN

455941-82-9 | Methyl 3-bromo-4-(trifluoromethyl)benzoate

AG00DHWN

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CAS Number	455941-82-9
Catalog Number	AG00DHWN(AGN-PC-0NCWKF)
Chemical Name	Methyl 3-bromo-4-(trifluoromethyl)benzoate
IUPAC Name	methyl 3-bromo-4-(trifluoromethyl)benzoate
InChI	InChI=1S/C9H6BrF3O2/c1-15-8(14)5-2-3-6(7(10)4-5)9(11,12)13/h2-4H,1H3
InChI Key	KRBIMWDSILHGKR-UHFFFAOYSA-N
MDL Number	MFCD14697998
Molecular Formula	C9H6BrF3O2
Molecular Weight	283.0419
SMILES	COC(=O)C1=CC(Br)=C(C=C1)C(F)(F)F
Synonyms	Methyl 3-bromo-4-(trifluoromethyl)benzoate, 455941-82-9, METHYL 3-BROMO-4-TRIFLUOROMETHYLBENZOATE, AK-99907, Methyl3-Bromo-4-(trifluoromethyl)benzoate, C9H6O2BrF3, SCHEMBL15392523, CTK8B7291, KS-00000BWS, DTXSID60448545, 6284AB, ANW-56953, CL8931, MFCD14697998, ZINC47202252, AKOS016002708, CJ-20550, DS-17693, PC500801, SC-91400, SY036694, AB0058347, AJ-110610, AX8227392, TC-145698, CS-0019190, FT-0721665, ST24025280, MFCD14697998 (95%), X-3682, 3-Bromo-4-(trifluoromethyl)benzoic acid methyl ester, C9H6BrF3O2, CID10924040,

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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