3-(4-chlorophenyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 236888
• Molecular Formular: C11H11ClO2
• Molecular Mass: 210.65684
• Monoisotopic Mass: 210.04475727
• SMILES: C1(C(=O)O)CC(C1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C1CC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H11ClO2/c12-10-3-1-7(2-4-10)8-5-9(6-8)11(13)14/h1-4,8-9H,5-6H2,(H,13,14)
• InChIKey: CSCPLLVXRGZRBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)cyclobutane-1-carboxylic acid
• Synonyms: 3-(4-chlorophenyl)cyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD22369868
• PubChem SID: 164292798
• PubChem CID: 20313163

CALCULATED PROPERTIES

• Acid pKa: 4.080388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5934147
• LogD (pH = 7.4): -0.08527679
• Log P: 3.025887
• Molar Refractivity: 54.0923 cm^3
• Polarizability: 21.200626 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.84

Product Information

• Purity: 95%