(3-chloro-2-cyanophenyl)boronic acid

• ChemBase ID: 291427
• Molecular Formular: C7H5BClNO2
• Molecular Mass: 181.3841
• Monoisotopic Mass: 181.01018649
• SMILES: N#Cc1c(Cl)cccc1B(O)O
• Canonical SMILES: N#Cc1c(Cl)cccc1B(O)O
• InChI: InChI=1S/C7H5BClNO2/c9-7-3-1-2-6(8(11)12)5(7)4-10/h1-3,11-12H
• InChIKey: NVFNOKJQOOUGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2-cyanophenyl)boronic acid
• IUPAC Traditional name: 3-chloro-2-cyanophenylboronic acid
• Synonyms: (3-Chloro-2-cyanophenyl)boronic acid; 3-CHLORO-2-CYANOPHENYLBORONIC ACID

Database IDs

• CAS Number: 1217500-67-8
• MDL Number: MFCD10696670
• PubChem SID: 180676958
• PubChem CID: 53216293

CALCULATED PROPERTIES

• Acid pKa: 8.24113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9720168
• LogD (pH = 7.4): 1.9145944
• Log P: 1.9728
• Molar Refractivity: 41.1299 cm^3
• Polarizability: 17.286968 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%