CAS 725-89-3 | 3,5-Bis(trifluoromethyl)benzoic acid | CAS Number 725-89-3

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725-89-3 | 3,5-Bis(trifluoromethyl)benzoic acid

CAS No: 725-89-3 Catalog No: AG003IJZ MDL No:MFCD00000388

Product Description

Catalog Number:

AG003IJZ

Chemical Name:

3,5-Bis(trifluoromethyl)benzoic acid

CAS Number:

725-89-3

Molecular Formula:

C9H4F6O2

Molecular Weight:

258.1173

MDL Number:

MFCD00000388

IUPAC Name:

3,5-bis(trifluoromethyl)benzoic acid

InChI:

InChI=1S/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)

InChI Key:

HVFQJWGYVXKLTE-UHFFFAOYSA-N

SMILES:

OC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

EC Number:

211-970-1

NSC Number:

88282

Properties

Complexity:

273

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

258.012g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

258.119g/mol

Monoisotopic Mass:

258.012g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

37.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.8

Literature

Title	Journal
Application of (1)H- and (19)F-NMR spectroscopy in the investigation of the urinary and biliary excretion of 3,5-, 2,4-ditrifluoromethylbenzoic and pentafluorobenzoic acids in rat.	Xenobiotica; the fate of foreign compounds in biological systems 20020701