AG003RRH

453566-15-9 | Methyl 3-bromo-5-cyanobenzoate

AG003RRH

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CAS Number	453566-15-9
Catalog Number	AG003RRH(AGN-PC-03I2BR)
Chemical Name	Methyl 3-bromo-5-cyanobenzoate
IUPAC Name	methyl 3-bromo-5-cyanobenzoate
InChI	InChI=1S/C9H6BrNO2/c1-13-9(12)7-2-6(5-11)3-8(10)4-7/h2-4H,1H3
InChI Key	DNNTVDNUUQKALF-UHFFFAOYSA-N
MDL Number	MFCD16620379
Molecular Formula	C9H6BrNO2
Molecular Weight	240.0534
SMILES	COC(=O)C1=CC(Br)=CC(=C1)C#N
Synonyms	Methyl 3-bromo-5-cyanobenzoate, 453566-15-9, 3-Bromo-5-cyanobenzoic acid methyl ester, AK-78400, Benzoic acid, 3-bromo-5-cyano-, methyl ester, Methyl3-Bromo-5-cyanobenzoate, SCHEMBL5224940, CTK8C1329, KS-00000BQX, methyl 3-bromo-5-cyano-benzoate, DTXSID30620513, DNNTVDNUUQKALF-UHFFFAOYSA-N, BCP20597, BCP25363, ANW-66266, MFCD16620379, ZINC85221010, AKOS016004669, FCH1346106, TRA0035333, DS-17326, OR321015, QC-11812, SC-96544, SY022734, AB0032033, AJ-126853, AX8224683, ST2407200, TC-155011, 4CH-017104, CS-0028793, FT-0747372, X5295, Z-3734, MFCD16620379 (97+%), 3-aa-5-Ce>>u+/-(1/2)(1/4)xEa(1/4)xo yen, C9H6BrNO2,

Complexity	245
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	238.958g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	240.056g/mol
Monoisotopic Mass	238.958g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	50.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302+H312-H315-H319-H331-H335
Packing Group	Ⅲ
Precautionary statements	P261-P280-P305+P351+P338-P311
UN Code	UN 3439

Certificate of Analysis

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