(2-chloro-4-cyanophenyl)boronic acid

• ChemBase ID: 291421
• Molecular Formular: C7H5BClNO2
• Molecular Mass: 181.3841
• Monoisotopic Mass: 181.01018649
• SMILES: N#Cc1ccc(B(O)O)c(Cl)c1
• Canonical SMILES: N#Cc1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C7H5BClNO2/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-3,11-12H
• InChIKey: MSCQYLAIRMCGGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-4-cyanophenyl)boronic acid
• IUPAC Traditional name: 2-chloro-4-cyanophenylboronic acid
• Synonyms: (2-Chloro-4-cyanophenyl)boronic acid

Database IDs

• CAS Number: 677743-50-9
• MDL Number: MFCD18392511
• PubChem SID: 180676952
• PubChem CID: 22052059

CALCULATED PROPERTIES

• Acid pKa: 8.317524
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.972143
• LogD (pH = 7.4): 1.9234738
• Log P: 1.9728
• Molar Refractivity: 41.1299 cm^3
• Polarizability: 17.27913 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%