(5-chloro-2-cyanophenyl)boronic acid

• ChemBase ID: 803400
• Molecular Formular: C7H5BClNO2
• Molecular Mass: 181.3841
• Monoisotopic Mass: 181.01018649
• SMILES: B(O)(O)c1c(ccc(c1)Cl)C#N
• Canonical SMILES: N#Cc1ccc(cc1B(O)O)Cl
• InChI: InChI=1S/C7H5BClNO2/c9-6-2-1-5(4-10)7(3-6)8(11)12/h1-3,11-12H
• InChIKey: JXIINQQPEHZQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-cyanophenyl)boronic acid
• IUPAC Traditional name: 5-chloro-2-cyanophenylboronic acid
• Synonyms: 5-CHLORO-2-CYANOPHENYLBORONIC ACID

Database IDs

• CAS Number: 1072946-52-1

CALCULATED PROPERTIES

• Acid pKa: 8.213564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9719654
• LogD (pH = 7.4): 1.9110373
• Log P: 1.9728
• Molar Refractivity: 41.1299 cm^3
• Polarizability: 17.269522 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%