(4-tert-butylcyclohex-1-en-1-yl)boronic acid

• ChemBase ID: 78470
• Molecular Formular: C10H19BO2
• Molecular Mass: 182.06766
• Monoisotopic Mass: 182.14781025
• SMILES: B(C1=CCC(CC1)C(C)(C)C)(O)O
• Canonical SMILES: OB(C1=CCC(CC1)C(C)(C)C)O
• InChI: InChI=1S/C10H19BO2/c1-10(2,3)8-4-6-9(7-5-8)11(12)13/h6,8,12-13H,4-5,7H2,1-3H3
• InChIKey: QPJWLDFYBBQYSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-tert-butylcyclohex-1-en-1-yl)boronic acid
• IUPAC Traditional name: 4-tert-butylcyclohex-1-en-1-ylboronic acid
• Synonyms: 4-(tert-Butylcyclohexen-1-yl)boronic acid 97%; (4-(tert-Butyl)cyclohex-1-en-1-yl)boronic acid

Database IDs

• CAS Number: 850567-91-8
• MDL Number: MFCD06659856
• PubChem SID: 162043237
• PubChem CID: 44118553

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4507
• LogD (pH = 7.4): 2.4507
• Log P: 2.4507
• Molar Refractivity: 51.3528 cm^3
• Polarizability: 21.406353 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%