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

• ChemBase ID: 122922
• Molecular Formular: C13H15ClO2
• Molecular Mass: 238.71
• Monoisotopic Mass: 238.0760574
• SMILES: C1(C(=O)O)(c2ccc(cc2)Cl)CCCCC1
• Canonical SMILES: OC(=O)C1(CCCCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H15ClO2/c14-11-6-4-10(5-7-11)13(12(15)16)8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,15,16)
• InChIKey: UPNXUJXIIZGXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorophenyl)cyclohexane-1-carboxylic acid
• Synonyms: 1-(4-chlorophenyl)cyclohexane-1-carboxylic acid; 1-(4-chlorophenyl)cyclohexanecarboxylic acid; 1-(4-Chlorophenyl)cyclohexane-1-carboxylic acid; 1-(4-氯苯基)环己烷-1-羧酸

Database IDs

• CAS Number: 58880-37-8
• EC Number: 261-481-2
• MDL Number: MFCD00019350
• Beilstein Number: 3297868
• PubChem SID: 162217275
• PubChem CID: 100873

CALCULATED PROPERTIES

• Acid pKa: 4.169583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8365057
• LogD (pH = 7.4): 1.1300989
• Log P: 4.1840196
• Molar Refractivity: 63.2467 cm^3
• Polarizability: 24.86884 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-153°C; 153 - 155°C
• Hydrophobicity(logP): 4.148

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%