3-[(benzyloxy)methyl]-4-fluorobenzoic acid

• ChemBase ID: 240837
• Molecular Formular: C15H13FO3
• Molecular Mass: 260.2603232
• Monoisotopic Mass: 260.0848725
• SMILES: C(=O)(c1cc(c(cc1)F)COCc1ccccc1)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)COCc1ccccc1)F
• InChI: InChI=1S/C15H13FO3/c16-14-7-6-12(15(17)18)8-13(14)10-19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,18)
• InChIKey: LRNIVEZBECJXEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzyloxy)methyl]-4-fluorobenzoic acid
• IUPAC Traditional name: 3-[(benzyloxy)methyl]-4-fluorobenzoic acid
• Synonyms: 3-[(benzyloxy)methyl]-4-fluorobenzoic acid

Database IDs

• MDL Number: MFCD17426901
• PubChem SID: 164296747
• PubChem CID: 55181856

CALCULATED PROPERTIES

• Acid pKa: 4.1663213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0231707
• LogD (pH = 7.4): 0.31769347
• Log P: 3.3737805
• Molar Refractivity: 69.7103 cm^3
• Polarizability: 26.286985 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 3.282

Product Information

• Purity: 95%