(cyclohexylmethyl)boronic acid

• ChemBase ID: 804068
• Molecular Formular: C7H15BO2
• Molecular Mass: 142.0038
• Monoisotopic Mass: 142.11651012
• SMILES: B(O)(O)CC1CCCCC1
• Canonical SMILES: OB(CC1CCCCC1)O
• InChI: InChI=1S/C7H15BO2/c9-8(10)6-7-4-2-1-3-5-7/h7,9-10H,1-6H2
• InChIKey: STYXWXRMARWJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclohexylmethyl)boronic acid
• IUPAC Traditional name: cyclohexylmethylboronic acid
• Synonyms: CYCLOHEXYLMETHYLBORONIC ACID

Database IDs

• CAS Number: 27762-64-7

CALCULATED PROPERTIES

• Acid pKa: 8.841981
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7898035
• LogD (pH = 7.4): 1.774666
• Log P: 1.79
• Molar Refractivity: 36.6599 cm^3
• Polarizability: 16.116116 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%