[2-(4-methylphenyl)cyclopropyl]boronic acid

• ChemBase ID: 800588
• Molecular Formular: C10H13BO2
• Molecular Mass: 176.02002
• Monoisotopic Mass: 176.10086006
• SMILES: B(O)(O)C1C(C1)c1ccc(cc1)C
• Canonical SMILES: OB(C1CC1c1ccc(cc1)C)O
• InChI: InChI=1S/C10H13BO2/c1-7-2-4-8(5-3-7)9-6-10(9)11(12)13/h2-5,9-10,12-13H,6H2,1H3
• InChIKey: DWFRYNPYMYQBDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methylphenyl)cyclopropyl]boronic acid
• IUPAC Traditional name: 2-(4-methylphenyl)cyclopropylboronic acid
• Synonyms: TRANS-2-(4-METHYLPHENYL)CYCLOPROPANEBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.80209
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5835845
• LogD (pH = 7.4): 2.5670192
• Log P: 2.5838
• Molar Refractivity: 47.4969 cm^3
• Polarizability: 20.036085 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%