2-[2-(3-fluorophenyl)ethyl]benzoic acid

• ChemBase ID: 99217
• Molecular Formular: C15H13FO2
• Molecular Mass: 244.2609232
• Monoisotopic Mass: 244.08995788
• SMILES: O=C(c1c(cccc1)CCc1cc(ccc1)F)O
• Canonical SMILES: Fc1cccc(c1)CCc1ccccc1C(=O)O
• InChI: InChI=1S/C15H13FO2/c16-13-6-3-4-11(10-13)8-9-12-5-1-2-7-14(12)15(17)18/h1-7,10H,8-9H2,(H,17,18)
• InChIKey: TVIAPJHBTMIHJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-fluorophenyl)ethyl]benzoic acid
• IUPAC Traditional name: 2-[2-(3-fluorophenyl)ethyl]benzoic acid
• Synonyms: 3-[(2-Carboxyphenyl)ethyl]fluorobenzene; 2-[2-(3-Fluorophenyl)ethyl]benzoic acid

Database IDs

• PubChem SID: 162105293
• PubChem CID: 45933749

CALCULATED PROPERTIES

• Acid pKa: 3.9051912
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7092013
• LogD (pH = 7.4): 1.0989919
• Log P: 4.309893
• Molar Refractivity: 67.8688 cm^3
• Polarizability: 25.43235 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant