(2-chloro-5-cyanophenyl)boronic acid

• ChemBase ID: 32681
• Molecular Formular: C7H5BClNO2
• Molecular Mass: 181.3841
• Monoisotopic Mass: 181.01018649
• SMILES: c1(c(ccc(c1)C#N)Cl)B(O)O
• Canonical SMILES: N#Cc1ccc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C7H5BClNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,11-12H
• InChIKey: YNZXUVCJPQNYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-5-cyanophenyl)boronic acid
• IUPAC Traditional name: 2-chloro-5-cyanophenylboronic acid
• Synonyms: 2-Chloro-5-cyanophenylboronic acid; 3-Borono-4-chlorobenzonitrile; 2-Chloro-5-cyanobenzeneboronic acid

Database IDs

• CAS Number: 936249-33-1
• MDL Number: MFCD06656271
• PubChem SID: 160995988
• PubChem CID: 2763279

CALCULATED PROPERTIES

• Acid pKa: 8.281109
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9720856
• LogD (pH = 7.4): 1.9194145
• Log P: 1.9728
• Molar Refractivity: 41.1299 cm^3
• Polarizability: 17.27747 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%