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

• ChemBase ID: 122926
• Molecular Formular: C11H11ClO2
• Molecular Mass: 210.65684
• Monoisotopic Mass: 210.04475727
• SMILES: C1(C(=O)O)(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: OC(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H11ClO2/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: XYSRHOKREWGGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(4-chlorophenyl)cyclobutanecarboxylic acid; 1-(4-Chlorophenyl)-1-cyclobutanecarboxylic acid; 1-(4-Chlorophenyl)-1-cyclobutanecarboxylic acid; 1-(4-chlorophenyl)cyclobutane-1-carboxylic acid; 1-(4-氯苯基)-1-环丁羧酸

Database IDs

• CAS Number: 50921-39-6
• EC Number: 256-847-3
• MDL Number: MFCD00001324
• PubChem SID: 162217279
• PubChem CID: 602761

CALCULATED PROPERTIES

• Acid pKa: 3.9416595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7293142
• LogD (pH = 7.4): 0.10331142
• Log P: 3.294882
• Molar Refractivity: 54.0447 cm^3
• Polarizability: 21.198818 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 3.03

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Purity: 94%; 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C11H11ClO2