(2-chloro-6-cyanophenyl)boronic acid

• ChemBase ID: 803403
• Molecular Formular: C7H5BClNO2
• Molecular Mass: 181.3841
• Monoisotopic Mass: 181.01018649
• SMILES: B(O)(O)c1c(cccc1C#N)Cl
• Canonical SMILES: N#Cc1cccc(c1B(O)O)Cl
• InChI: InChI=1S/C7H5BClNO2/c9-6-3-1-2-5(4-10)7(6)8(11)12/h1-3,11-12H
• InChIKey: OSEIMDPWVFJJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-6-cyanophenyl)boronic acid
• IUPAC Traditional name: 2-chloro-6-cyanophenylboronic acid
• Synonyms: (2-CHLORO-6-CYANOPHENYL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.989181
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9714019
• LogD (pH = 7.4): 1.8736928
• Log P: 1.9728
• Molar Refractivity: 41.1299 cm^3
• Polarizability: 17.280344 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%