3-(3-fluorophenyl)butanoic acid

• ChemBase ID: 275940
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: C(=O)(CC(c1cc(F)ccc1)C)O
• Canonical SMILES: OC(=O)CC(c1cccc(c1)F)C
• InChI: InChI=1S/C10H11FO2/c1-7(5-10(12)13)8-3-2-4-9(11)6-8/h2-4,6-7H,5H2,1H3,(H,12,13)
• InChIKey: CVFYWUHOFYTCNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)butanoic acid
• IUPAC Traditional name: 3-(3-fluorophenyl)butanoic acid
• Synonyms: 3-(3-fluorophenyl)butanoic acid

Database IDs

• MDL Number: MFCD11172867
• PubChem SID: 164331850
• PubChem CID: 16126157

CALCULATED PROPERTIES

• Acid pKa: 4.164546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1329887
• LogD (pH = 7.4): -0.57198
• Log P: 2.4852839
• Molar Refractivity: 46.7316 cm^3
• Polarizability: 17.899288 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Hydrophobicity(logP): 2.445

Product Information

• Purity: 95%