3-bromo-5-fluoropyridine-2-carbonitrile

• ChemBase ID: 54850
• Molecular Formular: C6H2BrFN2
• Molecular Mass: 200.9958832
• Monoisotopic Mass: 199.93853829
• SMILES: c1(c(cc(cn1)F)Br)C#N
• Canonical SMILES: N#Cc1ncc(cc1Br)F
• InChI: InChI=1S/C6H2BrFN2/c7-5-1-4(8)3-10-6(5)2-9/h1,3H
• InChIKey: OLOSREGULYFXDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 950670-18-5
• MDL Number: MFCD16988825
• PubChem SID: 162059613
• PubChem CID: 46941477

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: 14.064764 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%