2-(cyclohexyloxy)benzoic acid

• ChemBase ID: 279037
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: c1(C(=O)O)c(OC2CCCCC2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1OC1CCCCC1
• InChI: InChI=1S/C13H16O3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,14,15)
• InChIKey: WKZMKIVYWDNOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexyloxy)benzoic acid
• IUPAC Traditional name: 2-(cyclohexyloxy)benzoic acid
• Synonyms: 2-(cyclohexyloxy)benzoic acid

Database IDs

• MDL Number: MFCD11156584
• PubChem SID: 164334947
• PubChem CID: 12210348

CALCULATED PROPERTIES

• Acid pKa: 3.7131593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4863347
• LogD (pH = 7.4): -0.027695864
• Log P: 3.272428
• Molar Refractivity: 60.7916 cm^3
• Polarizability: 23.653004 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 3.625

Product Information

• Purity: 95%