(3-chloro-5-cyanophenyl)boronic acid

• ChemBase ID: 288672
• Molecular Formular: C7H5BClNO2
• Molecular Mass: 181.3841
• Monoisotopic Mass: 181.01018649
• SMILES: N#Cc1cc(Cl)cc(B(O)O)c1
• Canonical SMILES: N#Cc1cc(Cl)cc(c1)B(O)O
• InChI: InChI=1S/C7H5BClNO2/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3,11-12H
• InChIKey: DYVJQLYYHMZIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-5-cyanophenyl)boronic acid
• IUPAC Traditional name: 3-chloro-5-cyanophenylboronic acid
• Synonyms: (3-Chloro-5-cyanophenyl)boronic acid

Database IDs

• CAS Number: 915763-60-9
• PubChem SID: 180674203
• PubChem CID: 55278600

CALCULATED PROPERTIES

• Acid pKa: 8.522669
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9723902
• LogD (pH = 7.4): 1.941398
• Log P: 1.9728
• Molar Refractivity: 41.1299 cm^3
• Polarizability: 17.268637 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%