AG000IBM

1191988-29-0 | Benzoic acid, 3-bromo-5-fluoro-4-methyl-

AG000IBM

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CAS Number	1191988-29-0
Catalog Number	AG000IBM(AGN-PC-076M23)
Chemical Name	Benzoic acid, 3-bromo-5-fluoro-4-methyl-
IUPAC Name	3-bromo-5-fluoro-4-methylbenzoic acid
InChI	InChI=1S/C8H6BrFO2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12)
InChI Key	KIOZXYDLEXQKKJ-UHFFFAOYSA-N
MDL Number	MFCD19443258
Molecular Formula	C8H6BrFO2
Molecular Weight	233.0344
SMILES	O=C(O)C1=CC(F)=C(C)C(Br)=C1
Synonyms	3-BROMO-5-FLUORO-4-METHYLBENZOIC ACID, 1191988-29-0, KS-00000SGU, DTXSID30659227, CL8074, MFCD19443258, ZINC89064173, AKOS017557108, DS-9363, AK158504, SC-54533, AB0087396, AJ-128253, Benzoic acid, 3-bromo-5-fluoro-4-methyl-, ST24041916, X-3689, 3-Bromo-5-fluoro-4-methylbenzoic acid, AldrichCPR,

Complexity	186
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	231.954g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	233.036g/mol
Monoisotopic Mass	231.954g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	37.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.6

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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