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

• ChemBase ID: 287431
• Molecular Formular: C13H15ClO2
• Molecular Mass: 238.71
• Monoisotopic Mass: 238.0760574
• SMILES: O=C(C1CCC(c2ccc(Cl)cc2)CC1)O
• Canonical SMILES: OC(=O)C1CCC(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H15ClO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h5-9,11H,1-4H2,(H,15,16)
• InChIKey: NXXDIEYTMQYWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 49708-81-8; 95233-37-7
• MDL Number: MFCD06797626; MFCD00665919
• PubChem SID: 180672962
• PubChem CID: 2735792

CALCULATED PROPERTIES

• Acid pKa: 4.3483033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7355494
• LogD (pH = 7.4): 0.98771876
• Log P: 3.9150243
• Molar Refractivity: 63.2943 cm^3
• Polarizability: 24.79379 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249-254°C

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%; 98%