(3,4-Difluorophenyl)acetic acid

C8H6F2O2CAS 658-93-5172.13 g/mol

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Aryl halideCarboxylic acid

Properties

Molecular formula
C8H6F2O2
Molar mass
172.13 g/mol
Exact mass
172.0336 Da
Melting point
40–42 °C
logP
1.59Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
658-93-5
SMILES
O=C(O)Cc1ccc(F)c(F)c1
InChIKey
YCAKYFIYUHHCKW-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)

Weigh it out

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Names and synonyms

4 names
  • Benzeneacetic acid, 3,4-difluoro-
  • Acetic acid, (3,4-difluorophenyl)-
  • 3,4-Difluorobenzeneacetic acid
  • 2-(3,4-Difluorophenyl)acetic acid

Work with (3,4-Difluorophenyl)acetic 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

3,4-Difluorohydrocinnamic acid161712-75-072 % similar 3-Fluoro-4-hydroxybenzeneacetic acid458-09-372 % similar 3-Bromo-4-fluorophenylacetic acid194019-11-970 % similar 3-Chloro-4-fluorophenylacetic acid705-79-370 % similar 2-(4-Chloro-3-fluorophenyl)acetic acid883500-51-470 % similar 2-(4-Bromo-3-fluorophenyl)acetic acid942282-40-870 % similar (3-Fluoro-4-methoxyphenyl)acetic acid452-14-269 % similar 4-Fluoro-3-(trifluoromethyl)benzeneacetic acid220227-47-466 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,5-Difluoro-2-methylbenzoic acid1003710-06-2 2,5-Difluoro-4-methylbenzoic acid103877-80-1 3,5-Difluorophenylacetic acid105184-38-1 Methyl 2,4-difluorobenzoate106614-28-2 2,4-Difluoro-3-methylbenzoic acid112857-68-8 Methyl 2,6-difluorobenzoate13671-00-6 1-(3,5-Difluoro-2-hydroxyphenyl)ethan-1-one140675-42-9 2,3-Difluorobenzeneacetic acid145689-41-4

Elsewhere

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