[2-(3-chlorophenyl)cyclopropyl]boronic acid

• ChemBase ID: 800586
• Molecular Formular: C9H10BClO2
• Molecular Mass: 196.4385
• Monoisotopic Mass: 196.04623764
• SMILES: B(O)(O)C1C(C1)c1cc(ccc1)Cl
• Canonical SMILES: OB(C1CC1c1cccc(c1)Cl)O
• InChI: InChI=1S/C9H10BClO2/c11-7-3-1-2-6(4-7)8-5-9(8)10(12)13/h1-4,8-9,12-13H,5H2
• InChIKey: GBDXGNBEHMIPLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-chlorophenyl)cyclopropyl]boronic acid
• IUPAC Traditional name: 2-(3-chlorophenyl)cyclopropylboronic acid
• Synonyms: TRANS-2-(3-CHLOROPHENYL)CYCLOPROPANEBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.80209
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6343846
• LogD (pH = 7.4): 2.6178193
• Log P: 2.6346
• Molar Refractivity: 47.2605 cm^3
• Polarizability: 20.138882 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%