4-(cyclohexyloxy)benzoic acid

• ChemBase ID: 276417
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C(=O)(c1ccc(OC2CCCCC2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OC1CCCCC1
• InChI: InChI=1S/C13H16O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,14,15)
• InChIKey: OTPHEAKUEAICPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohexyloxy)benzoic acid
• IUPAC Traditional name: 4-(cyclohexyloxy)benzoic acid
• Synonyms: 4-(cyclohexyloxy)benzoic acid

Database IDs

• CAS Number: 139-61-7
• MDL Number: MFCD00053917
• PubChem SID: 164332327
• PubChem CID: 67317

CALCULATED PROPERTIES

• Acid pKa: 4.358296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1022391
• LogD (pH = 7.4): 0.3526322
• Log P: 3.272428
• Molar Refractivity: 60.7916 cm^3
• Polarizability: 23.650257 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 4.055

Product Information

• Purity: 95%; 95+%