5-bromo-3-fluoropyridine-2-carbonitrile

• ChemBase ID: 51592
• Molecular Formular: C6H2BrFN2
• Molecular Mass: 200.9958832
• Monoisotopic Mass: 199.93853829
• SMILES: c1(cnc(c(c1)F)C#N)Br
• Canonical SMILES: N#Cc1ncc(cc1F)Br
• InChI: InChI=1S/C6H2BrFN2/c7-4-1-5(8)6(2-9)10-3-4/h1,3H
• InChIKey: HMURQOFNWZWERT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-fluoropyridine-2-carbonitrile
• IUPAC Traditional name: 5-bromo-3-fluoropyridine-2-carbonitrile
• Synonyms: 5-Bromo-3-fluoropicolinonitrile; 5-Bromo-3-fluoropicolinonitrile; 5-Bromo-2-cyano-3-fluoropyridine; 5-Bromo-3-fluoropicolinonitrile; 5-Bromo-3-fluoropyridine-2-carbonitrile

Database IDs

• CAS Number: 886373-28-0
• MDL Number: MFCD07375030
• PubChem SID: 162056355
• PubChem CID: 44196680

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9089744
• LogD (pH = 7.4): 1.9089744
• Log P: 1.9089744
• Molar Refractivity: 37.0899 cm^3
• Polarizability: 14.061926 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C6H2BrFN2

DETAILS

Sigma Aldrich - ADE000134

Other Notes
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