1-(4-fluorophenyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 253960
• Molecular Formular: C11H11FO2
• Molecular Mass: 194.2022432
• Monoisotopic Mass: 194.07430781
• SMILES: C1(C(=O)O)(c2ccc(cc2)F)CCC1
• Canonical SMILES: OC(=O)C1(CCC1)c1ccc(cc1)F
• InChI: InChI=1S/C11H11FO2/c12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11/h2-5H,1,6-7H2,(H,13,14)
• InChIKey: DLRUUSGLTWPTQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(4-fluorophenyl)cyclobutanecarboxylic acid

Database IDs

• CAS Number: 151157-46-9
• MDL Number: MFCD08442159
• PubChem SID: 164309870
• PubChem CID: 16769017

CALCULATED PROPERTIES

• Acid pKa: 3.9493825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2754039
• LogD (pH = 7.4): -0.35384
• Log P: 2.8335395
• Molar Refractivity: 49.4563 cm^3
• Polarizability: 19.013813 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%