AG0038PI

478375-40-5 | Methyl 3-bromo-5-methylbenzoate

AG0038PI

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CAS Number	478375-40-5
Catalog Number	AG0038PI(AGN-PC-03R9AC)
Chemical Name	Methyl 3-bromo-5-methylbenzoate
IUPAC Name	methyl 3-bromo-5-methylbenzoate
InChI	InChI=1S/C9H9BrO2/c1-6-3-7(9(11)12-2)5-8(10)4-6/h3-5H,1-2H3
InChI Key	OAOZBFUAVJUPED-UHFFFAOYSA-N
MDL Number	MFCD11007827
Molecular Formula	C9H9BrO2
Molecular Weight	229.0706
SMILES	COC(=O)C1=CC(Br)=CC(C)=C1
Synonyms	Methyl 3-bromo-5-methylbenzoate, 478375-40-5, 3-Bromo-5-methylbenzoic acid methyl ester, 3-Bromo-5-methyl-benzoic acid methyl ester, Benzoic acid, 3-bromo-5-methyl-, methyl ester, SCHEMBL839253, CTK8B7847, KS-00000OBT, DTXSID90626930, OAOZBFUAVJUPED-UHFFFAOYSA-N, ACT13086, ANW-58761, CL9098, MFCD11007827, ZINC42689584, AKOS016002137, AS-3263, AC-28522, AK-67625, CJ-20361, SY025885, AB0058229, AJ-104687, DB-070864, TC-147506, 4CH-010024, CS-0031443, FT-0735391, ST24031033, V6118, MFCD11007827 (95%), W-2725, C9H9BrO2, ACN-044505, 3-BROMO-5-METHYL-BENZOICACIDMETHYLESTER,

Complexity	170
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	227.979g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	229.073g/mol
Monoisotopic Mass	227.979g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.8

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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