4-(Difluoromethoxy)benzoic acid

C8H6F2O3CAS 4837-20-1188.13 g/mol

Open in Covalent MOL file
OHOOFF
Alkyl halideCarboxylic acidEther

Properties

Molecular formula
C8H6F2O3
Molar mass
188.13 g/mol
Exact mass
188.0285 Da
Melting point
170–171 °C
logP
1.99Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 48 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
4837-20-1
SMILES
O=C(O)c1ccc(OC(F)F)cc1
InChIKey
BSNNYLYELGBSBA-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2O3/c9-8(10)13-6-3-1-5(2-4-6)7(11)12/h1-4,8H,(H,11,12)

Weigh it out

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

Names and synonyms

5 names
  • Benzoic acid, 4-(difluoromethoxy)-
  • p-Anisic acid, α,α-difluoro-
  • 4-Difluoromethoxybenzoic acid
  • α,α-Difluoro-p-anisic acid
  • p-(Difluoromethoxy)benzoic acid

Work with 4-(Difluoromethoxy)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-(Difluoromethoxy)benzoic acid4837-19-866 % similar 4-(1-Methylethoxy)benzoic acid13205-46-464 % similar 4,4′-Oxybis[benzoic acid]2215-89-662 % similar 1-[4-(Difluoromethoxy)phenyl]ethanone83882-67-159 % similar 4-(1,1,2,2-Tetrafluoroethoxy)benzoic acid10009-25-357 % similar Terephthalic acid100-21-056 % similar 4-Fluorobenzoic acid456-22-455 % similar p-Anisic acid100-09-455 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,6-Difluoro-4-methoxybenzoic acid123843-65-2 2-(3,4-Difluorophenyl)-2-hydroxyacetic acid132741-29-8 2,4-Difluoromandelic acid132741-30-1 3,5-Difluoromandelic acid132741-31-2 4-Difluoromethoxy-3-hydroxybenzaldehyde151103-08-1 2,4-Difluoro-3-methoxybenzoic acid178974-97-5 2,5-Difluoro-α-hydroxybenzeneacetic acid207853-61-0 2,3-Difluoromandelic acid207974-19-4

Elsewhere

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