3-[(3-fluorophenyl)methoxy]benzoic acid

• ChemBase ID: 31269
• Molecular Formular: C14H11FO3
• Molecular Mass: 246.2337432
• Monoisotopic Mass: 246.06922243
• SMILES: C(=O)(c1cc(OCc2cc(F)ccc2)ccc1)O
• Canonical SMILES: Fc1cccc(c1)COc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H11FO3/c15-12-5-1-3-10(7-12)9-18-13-6-2-4-11(8-13)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: PBEUDJJYJYWQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-fluorophenyl)methoxy]benzoic acid
• IUPAC Traditional name: 3-[(3-fluorophenyl)methoxy]benzoic acid
• Synonyms: 3-[(3-fluorobenzyl)oxy]benzoic acid; 3-(3-Fluoro-benzyloxy)-benzoic acid

Database IDs

• CAS Number: 887599-64-6
• MDL Number: MFCD07398695
• PubChem SID: 160994576
• PubChem CID: 6463764

CALCULATED PROPERTIES

• Acid pKa: 3.837304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6741576
• LogD (pH = 7.4): 0.09547956
• Log P: 3.3403325
• Molar Refractivity: 64.6064 cm^3
• Polarizability: 24.444714 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false