Diflunisal

C₁₃H₈F₂O₃CAS 22494-42-4250.20 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Phenol

Properties

Molecular formula: C₁₃H₈F₂O₃
Molar mass: 250.20 g/mol
Exact mass: 250.0442 Da
Melting point: 210–221 °C
pKa: 3.3
logP: 3.04Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation97.6% of notifiers
H319 Causes serious eye irritation97.6% of notifiers
H335 May cause respiratory irritation95.2% of notifiers
H361 Suspected of damaging fertility or the unborn child92.9% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

22494-42-4

SMILES

O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O

InChIKey

HUPFGZXOMWLGNK-UHFFFAOYSA-N

InChI

InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)

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Names and synonyms

18 names · show all

[1,1′-Biphenyl]-3-carboxylic acid, 2′,4′-difluoro-4-hydroxy-
3-Biphenylcarboxylic acid, 2′,4′-difluoro-4-hydroxy-
2′,4′-Difluoro-4-hydroxy[1,1′-biphenyl]-3-carboxylic acid
5-(2,4-Difluorophenyl)salicylic acid
MK 647
Dolobid
Fluodonil
Dolisal
Dolobis
Fluniget
Flustar
Flovacil
Adomal
Difludol
2′,4′-Difluoro-4-hydroxybiphenyl-3-carboxylic acid
Doloban
Diflusinal
2-Hydroxy-5-(2,4-difluorophenyl)benzoic acid

Work with Diflunisal

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

5-Fluorosalicylic acid345-16-468 % similar 4,4'-Dihydroxybiphenyl-3,3'-dicarboxylic acid13987-45-661 % similar 4-Fluoro-2-hydroxybenzoic acid345-29-960 % similar 2,4-Difluorobenzoic acid1583-58-057 % similar 2,5-Difluorobenzoic acid2991-28-854 % similar 4-Fluorophthalic acid320-97-849 % similar 2-(3-Fluorophenyl)benzoic Acid2094-03-348 % similar Gentisic acid490-79-948 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook