(4-chloro-2-cyanophenyl)boronic acid

• ChemBase ID: 803388
• Molecular Formular: C7H5BClNO2
• Molecular Mass: 181.3841
• Monoisotopic Mass: 181.01018649
• SMILES: B(O)(O)c1c(cc(cc1)Cl)C#N
• Canonical SMILES: N#Cc1cc(Cl)ccc1B(O)O
• InChI: InChI=1S/C7H5BClNO2/c9-6-1-2-7(8(11)12)5(3-6)4-10/h1-3,11-12H
• InChIKey: SWBTXCSSSBWRQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2-cyanophenyl)boronic acid
• IUPAC Traditional name: 4-chloro-2-cyanophenylboronic acid
• Synonyms: (4-CHLORO-2-CYANOPHENYL)BORONIC ACID

Database IDs

• CAS Number: 819070-53-6

CALCULATED PROPERTIES

• Acid pKa: 8.29629
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9721102
• LogD (pH = 7.4): 1.9211425
• Log P: 1.9728
• Molar Refractivity: 41.1299 cm^3
• Polarizability: 17.276676 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%