(4-cyclohexylphenyl)boronic acid

• ChemBase ID: 91465
• Molecular Formular: C12H17BO2
• Molecular Mass: 204.07318
• Monoisotopic Mass: 204.13216018
• SMILES: B(c1ccc(cc1)C1CCCCC1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)C1CCCCC1)O
• InChI: InChI=1S/C12H17BO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10,14-15H,1-5H2
• InChIKey: KNQVRFYNQWNYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyclohexylphenyl)boronic acid
• IUPAC Traditional name: 4-cyclohexylphenylboronic acid
• Synonyms: 4-Cyclohexylbenzeneboronic acid 98%; 4-CYCLOHEXYLBENZENEBORONIC ACID; 4-Cyclohexylphenylboronic acid; 4-Cyclohexylbenzeneboronic acid; 4-环己基苯硼酸

Database IDs

• CAS Number: 374538-04-2
• EC Number: 000-000-0
• MDL Number: MFCD02093068
• PubChem SID: 162078164
• PubChem CID: 4589189

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.5031981
• Log P: 3.5187
• Molar Refractivity: 56.7951 cm^3
• Polarizability: 23.785055 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.837248
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5185013

PROPERTIES

Physical Property

• Melting Point: 220°C; ca 220°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%