5-bromo-2-chloropyridine-3-carbonitrile

• ChemBase ID: 58885
• Molecular Formular: C6H2BrClN2
• Molecular Mass: 217.45048
• Monoisotopic Mass: 215.90898775
• SMILES: c1(c(ncc(c1)Br)Cl)C#N
• Canonical SMILES: N#Cc1cc(Br)cnc1Cl
• InChI: InChI=1S/C6H2BrClN2/c7-5-1-4(2-9)6(8)10-3-5/h1,3H
• InChIKey: MQOHJAYYYVQBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloropyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-2-chloropyridine-3-carbonitrile
• Synonyms: 5-Bromo-2-chloropyridine-3-carbonitrile; 5-Bromo-2-chloropyridine-3-carbonitrile; 5-Bromo-2-chloro-3-cyanopyridine; 5-Bromo-2-chloronicotinonitrile

Database IDs

• CAS Number: 405224-23-9
• MDL Number: MFCD09801046
• PubChem SID: 162063648
• PubChem CID: 21948269

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.204644
• LogD (pH = 7.4): 2.204644
• Log P: 2.204644
• Molar Refractivity: 43.1116 cm^3
• Polarizability: 16.226 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-140°C; 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Corrosive/Light Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%