[4-(2-methylpropyl)cyclohex-1-en-1-yl]boronic acid

• ChemBase ID: 298406
• Molecular Formular: C10H19BO2
• Molecular Mass: 182.06766
• Monoisotopic Mass: 182.14781025
• SMILES: B(C1=CCC(CC1)CC(C)C)(O)O
• Canonical SMILES: CC(CC1CCC(=CC1)B(O)O)C
• InChI: InChI=1S/C10H19BO2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h5,8-9,12-13H,3-4,6-7H2,1-2H3
• InChIKey: AYYUOYPKBBMKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methylpropyl)cyclohex-1-en-1-yl]boronic acid
• IUPAC Traditional name: 4-(2-methylpropyl)cyclohex-1-en-1-ylboronic acid
• Synonyms: 4-tert-Butylcyclohexene-1-boronic acid; 4-叔丁基环己烯-1-硼酸

Database IDs

• CAS Number: 850567-91-8
• MDL Number: MFCD06659856
• PubChem SID: 180683937
• PubChem CID: 73995565

CALCULATED PROPERTIES

• Acid pKa: 9.784372
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4137776
• LogD (pH = 7.4): 2.4120212
• Log P: 2.4138
• Molar Refractivity: 51.4787 cm^3
• Polarizability: 21.406353 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-170°C

Safety Information

• 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%