3-(benzyloxy)-2,6-difluorobenzoic acid

• ChemBase ID: 240701
• Molecular Formular: C14H10F2O3
• Molecular Mass: 264.2242064
• Monoisotopic Mass: 264.05980062
• SMILES: c1(c(c(OCc2ccccc2)ccc1F)F)C(=O)O
• Canonical SMILES: OC(=O)c1c(F)ccc(c1F)OCc1ccccc1
• InChI: InChI=1S/C14H10F2O3/c15-10-6-7-11(13(16)12(10)14(17)18)19-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)
• InChIKey: CBLROWGOGJMTRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-2,6-difluorobenzoic acid
• IUPAC Traditional name: 3-(benzyloxy)-2,6-difluorobenzoic acid
• Synonyms: 3-(benzyloxy)-2,6-difluorobenzoic acid

Database IDs

• MDL Number: MFCD22392201
• PubChem SID: 164296611
• PubChem CID: 71756612

CALCULATED PROPERTIES

• Acid pKa: 2.272944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43135226
• LogD (pH = 7.4): -0.03560292
• Log P: 3.4830344
• Molar Refractivity: 64.8228 cm^3
• Polarizability: 24.20364 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.211

Product Information

• Purity: 95%