AG003J0D

99548-72-8 | 3-Bromo-2-ethylbenzoic acid

AG003J0D

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CAS Number	99548-72-8
Catalog Number	AG003J0D(AGN-PC-080FKZ)
Chemical Name	3-Bromo-2-ethylbenzoic acid
IUPAC Name	3-bromo-2-ethylbenzoic acid
InChI	InChI=1S/C9H9BrO2/c1-2-6-7(9(11)12)4-3-5-8(6)10/h3-5H,2H2,1H3,(H,11,12)
InChI Key	VXQLZSPAHPPVPE-UHFFFAOYSA-N
MDL Number	MFCD17676588
Molecular Formula	C9H9BrO2
Molecular Weight	229.0706
SMILES	O=C(O)C1=CC=CC(Br)=C1CC
Synonyms	3-bromo-2-ethylbenzoic acid, 99548-72-8, 3-Bromo-2-ethyl-benzoic acid, AK141322, ACMC-20c58v, 2-Ethyl-3-bromobenzoic acid, SCHEMBL1400049, CTK8D4330, KS-00000RUC, DTXSID60677414, Benzoic acid, 3-bromo-2-ethyl-, MFCD17676588, ZINC66325801, AKOS015890905, CS-W021854, DS-7257, FCH1362149, TRA0035320, 3-Bromo-2-ethylbenzoic acid, AldrichCPR, AJ-116027, AX8281509, DB-080612, TC-071965, FT-0708274, ST24041838, X3631, A25708, I01-8704, C9H9BrO2, ACN-038940,

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	1
Isotope Atom Count	0
Molecular Weight	229.073g/mol
Monoisotopic Mass	227.979g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	37.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number