(4,4-dimethylcyclohex-1-en-1-yl)boronic acid

• ChemBase ID: 88835
• Molecular Formular: C8H15BO2
• Molecular Mass: 154.0145
• Monoisotopic Mass: 154.11651012
• SMILES: B(C1=CCC(CC1)(C)C)(O)O
• Canonical SMILES: OB(C1=CCC(CC1)(C)C)O
• InChI: InChI=1S/C8H15BO2/c1-8(2)5-3-7(4-6-8)9(10)11/h3,10-11H,4-6H2,1-2H3
• InChIKey: HWFBGGLUEZIDOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,4-dimethylcyclohex-1-en-1-yl)boronic acid
• IUPAC Traditional name: 4,4-dimethylcyclohex-1-en-1-ylboronic acid
• Synonyms: 4,4-Dimethylcyclohexen-1-ylboronic acid 97%; 4,4-Dimethylcyclohexene-1-boronic acid; 4,4-DIMETHYLCYCLOHEXEN-1-YLBORONIC ACID; 4,4-二甲基环己烯-1-硼酸

Database IDs

• CAS Number: 865869-28-9
• MDL Number: MFCD07363758
• PubChem SID: 162075733
• PubChem CID: 44119555

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7238775
• LogD (pH = 7.4): 1.7221197
• Log P: 1.7239
• Molar Refractivity: 42.2032 cm^3
• Polarizability: 17.718325 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.784025

PROPERTIES

Physical Property

• Melting Point: 152-154°C; 152-154°C

Safety Information

• Storage Warning: Irritant/Store below -20C
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 96%; 98%