3-fluorocyclobutane-1-carboxylic acid

• ChemBase ID: 63331
• Molecular Formular: C5H7FO2
• Molecular Mass: 118.1062832
• Monoisotopic Mass: 118.04300768
• SMILES: C1(CC(C(=O)O)C1)F
• Canonical SMILES: FC1CC(C1)C(=O)O
• InChI: InChI=1S/C5H7FO2/c6-4-1-3(2-4)5(7)8/h3-4H,1-2H2,(H,7,8)
• InChIKey: LQXHCYIDZUPZNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluorocyclobutane-1-carboxylic acid
• IUPAC Traditional name: 3-fluorocyclobutane-1-carboxylic acid
• Synonyms: 3-Fluoro-cyclobutanecarboxylic acid

Database IDs

• CAS Number: 122665-96-7
• MDL Number: MFCD09834117
• PubChem SID: 162029070
• PubChem CID: 18690690

CALCULATED PROPERTIES

• Acid pKa: 4.2046976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.80884814
• LogD (pH = 7.4): -2.5248623
• Log P: 0.50539243
• Molar Refractivity: 24.6213 cm^3
• Polarizability: 9.625232 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%