3-{[2-(difluoromethoxy)phenyl]methoxy}benzoic acid

• ChemBase ID: 264364
• Molecular Formular: C15H12F2O4
• Molecular Mass: 294.2501864
• Monoisotopic Mass: 294.0703653
• SMILES: C(=O)(c1cc(OCc2c(OC(F)F)cccc2)ccc1)O
• Canonical SMILES: FC(Oc1ccccc1COc1cccc(c1)C(=O)O)F
• InChI: InChI=1S/C15H12F2O4/c16-15(17)21-13-7-2-1-4-11(13)9-20-12-6-3-5-10(8-12)14(18)19/h1-8,15H,9H2,(H,18,19)
• InChIKey: UGFHLOYCSQLPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(difluoromethoxy)phenyl]methoxy}benzoic acid
• IUPAC Traditional name: 3-{[2-(difluoromethoxy)phenyl]methoxy}benzoic acid
• Synonyms: 3-{[2-(difluoromethoxy)phenyl]methoxy}benzoic acid

Database IDs

• MDL Number: MFCD13196323
• PubChem SID: 164320274
• PubChem CID: 43215148

CALCULATED PROPERTIES

• Acid pKa: 3.837282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3005214
• LogD (pH = 7.4): 0.72185403
• Log P: 3.9667175
• Molar Refractivity: 70.8621 cm^3
• Polarizability: 26.821333 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 4.156

Product Information

• Purity: 95%