2-cyclohexyl-2-phenylacetic acid

• ChemBase ID: 74406
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: O=C(C(C1CCCCC1)c1ccccc1)O
• Canonical SMILES: OC(=O)C(c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C14H18O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12-13H,2,5-6,9-10H2,(H,15,16)
• InChIKey: AAJLPPDFIRPBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-2-phenylacetic acid
• IUPAC Traditional name: cyclohexyl(phenyl)acetic acid
• Synonyms: α-Phenylcyclohexylacetic acid; α-Cyclohexylphenylacetic acid; [Carboxy(cyclohexyl)methyl]benzene; Cyclohexyl(phenyl)acetic acid 99%; α-苯基环己基乙酸; 环己基苯乙酸

Database IDs

• CAS Number: 3894-09-5
• EC Number: 223-443-3
• MDL Number: MFCD00001477
• Beilstein Number: 2618956
• PubChem SID: 24890179; 162039325
• PubChem CID: 97942

CALCULATED PROPERTIES

• Acid pKa: 4.714324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9047754
• LogD (pH = 7.4): 1.1271333
• Log P: 3.7555482
• Molar Refractivity: 63.0905 cm^3
• Polarizability: 24.839098 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-152 °C; 148-152°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C14H18O2