1-(2-chlorophenyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 90652
• Molecular Formular: C11H11ClO2
• Molecular Mass: 210.65684
• Monoisotopic Mass: 210.04475727
• SMILES: OC(=O)C1(c2ccccc2Cl)CCC1
• Canonical SMILES: OC(=O)C1(CCC1)c1ccccc1Cl
• InChI: InChI=1S/C11H11ClO2/c12-9-5-2-1-4-8(9)11(10(13)14)6-3-7-11/h1-2,4-5H,3,6-7H2,(H,13,14)
• InChIKey: YYPGGXSABCALFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-chlorophenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-Carboxy-1-(2-chlorophenyl)cyclobutane; 1-(1-Carboxycyclobut-1-yl)-2-chlorobenzene; 1-(2-Chlorophenyl)cyclobutane-1-carboxylic acid; 1-(2-CHLOROPHENYL)CYCLOBUTANECARBOXYLIC ACID

Database IDs

• CAS Number: 151157-45-8
• PubChem SID: 162077429
• PubChem CID: 53256972

CALCULATED PROPERTIES

• Acid pKa: 3.9405031
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7282012
• LogD (pH = 7.4): 0.10268674
• Log P: 3.294882
• Molar Refractivity: 54.0447 cm^3
• Polarizability: 21.203348 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 98%