chempirical

2,3,4,5,6-Pentafluorobenzeneacetic acid

C8H3F5O2CAS 653-21-4226.10 g/mol

Open in Covalent MOL file
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Aryl halideCarboxylic acid

Properties

Molecular formula
C8H3F5O2
Molar mass
226.10 g/mol
Exact mass
226.0053 Da
Melting point
109 °C
logP
2.01Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Identifiers

CAS number
653-21-4
SMILES
O=C(O)Cc1c(F)c(F)c(F)c(F)c1F
InChIKey
LGCODSNZJOVMHV-UHFFFAOYSA-N
InChI
InChI=1S/C8H3F5O2/c9-4-2(1-3(14)15)5(10)7(12)8(13)6(4)11/h1H2,(H,14,15)

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Names and synonyms

7 names
  • Benzeneacetic acid, 2,3,4,5,6-pentafluoro-
  • Acetic acid, (pentafluorophenyl)-
  • (Pentafluorophenyl)acetic acid
  • 2,3,4,5,6-Pentafluorophenylacetic acid
  • 2-(Pentafluorophenyl)acetic acid
  • 2-(2,3,4,5,6-Pentafluorophenyl)acetic acid
  • 2-(Perfluorophenyl)acetic acid

Work with 2,3,4,5,6-Pentafluorobenzeneacetic 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

2,3,6-Trifluorophenylacetic acid114152-23-760 % similar 2,6-Difluorobenzeneacetic acid85068-28-653 % similar 2,4,6-Trifluorobenzeneacetic acid209991-63-952 % similar 2-(2,3,4,5,6-Pentafluorophenoxy)acetic acid14892-14-950 % similar 2,3-Difluorobenzeneacetic acid145689-41-447 % similar 2,3,5-Trifluorophenylacetic acid132992-28-046 % similar 3-Chloro-2-fluorobenzeneacetic acid261762-96-346 % similar 2-Chloro-6-fluorobenzeneacetic acid37777-76-746 % similar

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

Same formula

Pentafluorophenyl acetate19220-93-0

Elsewhere

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