AG00EEDW

654-97-7 | 5-Bromo-2-Trifluoromethylbenzoic Acid

AG00EEDW

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CAS Number	654-97-7
Catalog Number	AG00EEDW(AGN-PC-08XZ8O)
Chemical Name	5-Bromo-2-Trifluoromethylbenzoic Acid
IUPAC Name	5-bromo-2-(trifluoromethyl)benzoic acid
InChI	InChI=1S/C8H4BrF3O2/c9-4-1-2-6(8(10,11)12)5(3-4)7(13)14/h1-3H,(H,13,14)
InChI Key	SWSCMXZZHFRZLX-UHFFFAOYSA-N
MDL Number	MFCD03819702
Molecular Formula	C8H4BrF3O2
Molecular Weight	269.0154
SMILES	OC(=O)C1=C(C=CC(Br)=C1)C(F)(F)F
Synonyms	654-97-7, 5-Bromo-2-(trifluoromethyl)benzoic acid, 5-bromo-2-trifluoromethylbenzoic acid, Benzoic acid, 5-bromo-2-(trifluoromethyl), Benzoic acid, 5-bromo-2-(trifluoromethyl)-, SCHEMBL158230, CTK3J5541, DTXSID90679249, SWSCMXZZHFRZLX-UHFFFAOYSA-N, ACT07386, 0041AC, CL8126, MFCD12026306, ZINC36533263, AKOS016005694, FCH1409402, VZ30087, KS-0000111H, 2-(Trifluoromethyl)-5-bromobenzoic acid, AJ-93161, AK-64310, AS-45991, PC250010, SC-19455, AB0051535, AX8211990, RT-002584, CS-0050632, FT-0728696, ST24046020, X-3678, C8H4BrF3O2,

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