AG001PLY

157652-28-3 | Benzoic acid, 2-(bromomethyl)-4-fluoro-, methyl ester

AG001PLY

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CAS Number	157652-28-3
Catalog Number	AG001PLY(AGN-PC-01UCJZ)
Chemical Name	Benzoic acid, 2-(bromomethyl)-4-fluoro-, methyl ester
IUPAC Name	methyl 2-(bromomethyl)-4-fluorobenzoate
InChI	InChI=1S/C9H8BrFO2/c1-13-9(12)8-3-2-7(11)4-6(8)5-10/h2-4H,5H2,1H3
InChI Key	DAYFMDZWYCRYEJ-UHFFFAOYSA-N
MDL Number	MFCD11505951
Molecular Formula	C9H8BrFO2
Molecular Weight	247.0610
SMILES	O=C(OC)C1=CC=C(F)C=C1CBr
Synonyms	methyl 2-(bromomethyl)-4-fluorobenzoate, 157652-28-3, 2-carbomethoxy-5-fluorobenzyl bromide, METHYL 2-BROMOMETHYL-4-FLUORO-BENZOATE, 2-Bromomethyl-4-fluoro-benzoic acid methyl ester, SCHEMBL7703503, CTK8H1081, DTXSID60592794, DAYFMDZWYCRYEJ-UHFFFAOYSA-N, 4202AJ, MFCD11505951, QC-263, ZINC95080537, Methyl 2-bromomethyl-4-fluorobenzoate, AB64116, AS-42401, AJ-132078, DB-064179, FT-0732918, Z-5700, BENZOIC ACID, 2-(BROMOMETHYL)-4-FLUORO-, METHYL ESTER, C9H8BrFO2,

Complexity	187
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	245.969g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	247.063g/mol
Monoisotopic Mass	245.969g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	8
Hazard statements	H302-H314
Packing Group	Ⅲ
Precautionary statements	P261-P280-P305+P351+P338-P310
UN Code	UN 3261

Certificate of Analysis

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