[2-(cyclohexyloxy)phenyl]boronic acid

• ChemBase ID: 285938
• Molecular Formular: C12H17BO3
• Molecular Mass: 220.07258
• Monoisotopic Mass: 220.1270748
• SMILES: c1(B(O)O)c(OC2CCCCC2)cccc1
• Canonical SMILES: OB(c1ccccc1OC1CCCCC1)O
• InChI: InChI=1S/C12H17BO3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h4-5,8-10,14-15H,1-3,6-7H2
• InChIKey: ASBLZMXOCYWQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(cyclohexyloxy)phenyl]boronic acid
• IUPAC Traditional name: 2-(cyclohexyloxy)phenylboronic acid
• Synonyms: [2-(cyclohexyloxy)phenyl]boranediol; (2-(Cyclohexyloxy)phenyl)boronic acid

Database IDs

• CAS Number: 1313760-77-8
• MDL Number: MFCD11103726
• PubChem SID: 180671469
• PubChem CID: 43145292

CALCULATED PROPERTIES

• Acid pKa: 8.416597
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9716768
• LogD (pH = 7.4): 2.9324942
• Log P: 2.9722
• Molar Refractivity: 58.0809 cm^3
• Polarizability: 24.529854 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.545

Product Information

• Purity: 95%; 95+%