chempirical

3,5-Bis(trifluoromethyl)benzoic acid

C9H4F6O2CAS 725-89-3258.12 g/mol

Open in Covalent MOL file
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Alkyl halideCarboxylic acid

Properties

Molecular formula
C9H4F6O2
Molar mass
258.12 g/mol
Exact mass
258.0115 Da
Melting point
142–143 °C (sublimes)
logP
3.42Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
725-89-3
SMILES
O=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey
HVFQJWGYVXKLTE-UHFFFAOYSA-N
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)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • Benzoic acid, 3,5-bis(trifluoromethyl)-
  • NSC 88282
  • 3,5-Di(trifluoromethyl)benzoic acid

Work with 3,5-Bis(trifluoromethyl)benzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Amino-5-(trifluoromethyl)benzoic acid328-68-774 % similar 3-(Trifluoromethyl)benzoic acid454-92-268 % similar 3-Methoxy-5-(trifluoromethyl)benzoic acid53985-48-168 % similar 3-Nitro-5-(trifluoromethyl)benzoic acid328-80-366 % similar 5-(Trifluoromethyl)nicotinic acid131747-40-566 % similar 4-(Trifluoromethyl)benzoic acid455-24-366 % similar 3,5-Bis(1,1-dimethylethyl)benzoic acid16225-26-660 % similar Trimesic acid554-95-056 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2,6-Bis(trifluoromethyl)benzoic acid24821-22-5 2,5-Bis(trifluoromethyl)benzoic acid42580-42-7

Elsewhere

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