2-(4-fluorophenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 292027
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: OC(=O)C1CC1c1ccc(F)cc1
• Canonical SMILES: OC(=O)C1CC1c1ccc(cc1)F
• InChI: InChI=1S/C10H9FO2/c11-7-3-1-6(2-4-7)8-5-9(8)10(12)13/h1-4,8-9H,5H2,(H,12,13)
• InChIKey: QJJWMUZHTDQZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(4-fluorophenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(4-Fluorophenyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 879324-64-8
• MDL Number: MFCD06804481
• PubChem SID: 180677558
• PubChem CID: 21864654

CALCULATED PROPERTIES

• Acid pKa: 3.9368308
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5497594
• LogD (pH = 7.4): -1.0741985
• Log P: 2.1199756
• Molar Refractivity: 44.9029 cm^3
• Polarizability: 17.189083 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%; 97%