AG000856

1026962-68-4 | Benzoic acid, 6-bromo-2-fluoro-3-(trifluoromethyl)-

AG000856

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CAS Number	1026962-68-4
Catalog Number	AG000856(AGN-PC-0WAMGL)
Chemical Name	Benzoic acid, 6-bromo-2-fluoro-3-(trifluoromethyl)-
IUPAC Name	6-bromo-2-fluoro-3-(trifluoromethyl)benzoic acid
InChI	InChI=1S/C8H3BrF4O2/c9-4-2-1-3(8(11,12)13)6(10)5(4)7(14)15/h1-2H,(H,14,15)
InChI Key	IFMFJFGMOSTGLZ-UHFFFAOYSA-N
MDL Number	MFCD21365092
Molecular Formula	C8H3BrF4O2
Molecular Weight	287.0058
SMILES	O=C(O)C1=C(Br)C=CC(C(F)(F)F)=C1F
Synonyms	6-bromo-2-fluoro-3-(trifluoromethyl)benzoic Acid, 1026962-68-4, SCHEMBL6725047, KS-00000TFK, IFMFJFGMOSTGLZ-UHFFFAOYSA-N, MFCD21365092, ZINC34371871, AKOS027253305, AK203083, DS-10315, 2-Bromo-6-fluoro-5-trifluoromethylbenzoic acid, C-0230, Benzoic acid, 6-bromo-2-fluoro-3-(trifluoromethyl)-, CID10171656,

Complexity	256
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	285.925g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	287.008g/mol
Monoisotopic Mass	285.925g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	37.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.1

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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