2-(fluoromethyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 240149
• Molecular Formular: C6H9FO2
• Molecular Mass: 132.1328632
• Monoisotopic Mass: 132.05865775
• SMILES: C(=O)(C1CCC1CF)O
• Canonical SMILES: FCC1CCC1C(=O)O
• InChI: InChI=1S/C6H9FO2/c7-3-4-1-2-5(4)6(8)9/h4-5H,1-3H2,(H,8,9)
• InChIKey: JSBNCJNDZUIZTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(fluoromethyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 2-(fluoromethyl)cyclobutane-1-carboxylic acid
• Synonyms: 2-(fluoromethyl)cyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD22392068
• PubChem SID: 164296059
• PubChem CID: 71756471

CALCULATED PROPERTIES

• Acid pKa: 4.408485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3033544
• LogD (pH = 7.4): -2.0610418
• Log P: 0.8204052
• Molar Refractivity: 29.3521 cm^3
• Polarizability: 11.41899 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.661

Product Information

• Purity: 95%