1-(3-fluorophenyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 253961
• Molecular Formular: C11H11FO2
• Molecular Mass: 194.2022432
• Monoisotopic Mass: 194.07430781
• SMILES: C1(C(=O)O)(c2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCC1)C(=O)O
• InChI: InChI=1S/C11H11FO2/c12-9-4-1-3-8(7-9)11(10(13)14)5-2-6-11/h1,3-4,7H,2,5-6H2,(H,13,14)
• InChIKey: AHZJCDUFTPVPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-fluorophenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(3-fluorophenyl)cyclobutanecarboxylic acid

Database IDs

• CAS Number: 179411-84-8
• MDL Number: MFCD08444832
• PubChem SID: 164309871
• PubChem CID: 16228268

CALCULATED PROPERTIES

• Acid pKa: 3.9494612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2754798
• LogD (pH = 7.4): -0.35379705
• Log P: 2.8335395
• Molar Refractivity: 49.4563 cm^3
• Polarizability: 19.013798 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 2.46

Product Information

• Purity: 95%; 98%