(4-methylcyclohex-1-en-1-yl)boronic acid

• ChemBase ID: 88844
• Molecular Formular: C7H13BO2
• Molecular Mass: 139.98792
• Monoisotopic Mass: 140.10086006
• SMILES: B(C1=CCC(CC1)C)(O)O
• Canonical SMILES: CC1CCC(=CC1)B(O)O
• InChI: InChI=1S/C7H13BO2/c1-6-2-4-7(5-3-6)8(9)10/h4,6,9-10H,2-3,5H2,1H3
• InChIKey: SJZMIZIVYIOMIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylcyclohex-1-en-1-yl)boronic acid
• IUPAC Traditional name: 4-methylcyclohex-1-en-1-ylboronic acid
• Synonyms: 4-Methylcyclohexen-1-ylboronic acid 97%; 4-Methylcyclohexene-1-boronic acid; 4-METHYL-1-CYCLOHEXEN-1-YLBORONIC ACID; 4-甲基环己烯-1-硼酸

Database IDs

• CAS Number: 850567-92-9
• MDL Number: MFCD06659857
• PubChem SID: 162075742
• PubChem CID: 44119556

CALCULATED PROPERTIES

• Acid pKa: 9.784384
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2906775
• LogD (pH = 7.4): 1.2889211
• Log P: 1.2907
• Molar Refractivity: 37.7281 cm^3
• Polarizability: 15.875266 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-124°C; 162-166°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 97%; 98%