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

• ChemBase ID: 90653
• Molecular Formular: C11H11ClO2
• Molecular Mass: 210.65684
• Monoisotopic Mass: 210.04475727
• SMILES: OC(=O)C1(c2cccc(c2)Cl)CCC1
• Canonical SMILES: Clc1cccc(c1)C1(CCC1)C(=O)O
• InChI: InChI=1S/C11H11ClO2/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: RCVMSQRTMODMHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-chlorophenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-Carboxy-1-(3-chlorophenyl)cyclobutane; 1-(1-Carboxycyclobut-1-yl)-3-chlorobenzene; 1-(3-Chlorophenyl)cyclobutane-1-carboxylic acid; 1-(3-chlorophenyl)cyclobutanecarboxylic acid

Database IDs

• CAS Number: 151157-55-0
• MDL Number: MFCD03408895
• PubChem SID: 162077430
• PubChem CID: 644449

CALCULATED PROPERTIES

• Acid pKa: 3.94164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7292953
• LogD (pH = 7.4): 0.103300795
• Log P: 3.294882
• Molar Refractivity: 54.0447 cm^3
• Polarizability: 21.199402 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 3.03

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%; 98%