(2-chloro-5-cyanopyridin-3-yl)boronic acid

• ChemBase ID: 91632
• Molecular Formular: C6H4BClN2O2
• Molecular Mass: 182.37216
• Monoisotopic Mass: 182.00543546
• SMILES: n1c(c(cc(c1)C#N)B(O)O)Cl
• Canonical SMILES: N#Cc1cnc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C6H4BClN2O2/c8-6-5(7(11)12)1-4(2-9)3-10-6/h1,3,11-12H
• InChIKey: JOXTUWQJEBJZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-5-cyanopyridin-3-yl)boronic acid
• IUPAC Traditional name: 2-chloro-5-cyanopyridin-3-ylboronic acid
• Synonyms: 2-Chloro-5-cyanopyridine-3-boronic acid 96%; 2-Chloro-5-cyanopyridine-3-boronic acid; 2-氯-5-氰基吡啶-3-硼酸

Database IDs

• CAS Number: 957060-96-7
• MDL Number: MFCD09027243
• PubChem SID: 162078331
• PubChem CID: 44119735

CALCULATED PROPERTIES

• Acid pKa: 7.954571
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0300862
• LogD (pH = 7.4): 0.9252141
• Log P: 1.0316
• Molar Refractivity: 40.0343 cm^3
• Polarizability: 16.49531 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-241°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 96%