3-(3-fluorophenoxymethyl)benzoic acid

• ChemBase ID: 50286
• Molecular Formular: C14H11FO3
• Molecular Mass: 246.2337432
• Monoisotopic Mass: 246.06922243
• SMILES: C(=O)(c1cc(COc2cc(F)ccc2)ccc1)O
• Canonical SMILES: Fc1cccc(c1)OCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H11FO3/c15-12-5-2-6-13(8-12)18-9-10-3-1-4-11(7-10)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: RTGKHBCSSWTVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenoxymethyl)benzoic acid
• IUPAC Traditional name: 3-(3-fluorophenoxymethyl)benzoic acid
• Synonyms: 3-[(3-Fluorophenoxy)methyl]benzoic acid; 3-(3-fluorophenoxymethyl)benzoic acid

Database IDs

• MDL Number: MFCD11522685
• PubChem SID: 162055049
• PubChem CID: 28371955

CALCULATED PROPERTIES

• Log P: 3.3403325
• Molar Refractivity: 64.6064 cm^3
• Polarizability: 24.44446 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.0187826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.848875
• LogD (pH = 7.4): 0.19213477

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 3.855

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%