AG003J15

581813-17-4 | 3-Bromo-4-(trifluoromethyl)benzoic acid

AG003J15

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CAS Number	581813-17-4
Catalog Number	AG003J15(AGN-PC-03O8V4)
Chemical Name	3-Bromo-4-(trifluoromethyl)benzoic acid
IUPAC Name	3-bromo-4-(trifluoromethyl)benzoic acid
InChI	InChI=1S/C8H4BrF3O2/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H,13,14)
InChI Key	OWNPWXHFRGDHMC-UHFFFAOYSA-N
MDL Number	MFCD13185386
Molecular Formula	C8H4BrF3O2
Molecular Weight	269.0154
SMILES	BrC=1C=C(C(=O)O)C=CC1C(F)(F)F
Synonyms	3-Bromo-4-(trifluoromethyl)benzoic acid, 581813-17-4, 3-BROMO-4-TRIFLUOROMETHYLBENZOIC ACID, Benzoic acid, 3-bromo-4-(trifluoromethyl)-, SCHEMBL1811724, CTK8B5392, DTXSID40624946, OWNPWXHFRGDHMC-UHFFFAOYSA-N, ACT07344, BCP20942, ANW-48564, CL8072, MFCD13185386, ZINC61717418, AKOS015919652, 3-bromo-4-trifluoromethyl-benzoic acid, CM12550, GS-3909, AC-28584, AK-67821, BR-67821, SC-68690, SY034319, AB0025645, AJ-114017, TC-137309, 4CH-010092, FT-0767682, ST24028432, W7138, MFCD13185386 (97%), S-5633, C8H4BrF3O2, 3-Bromo-4-(trifluoromethyl)benzoicacid,

Complexity	229
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	267.935g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	269.017g/mol
Monoisotopic Mass	267.935g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	37.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3

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