2-chloro-6-fluoro-3-nitrobenzonitrile

• ChemBase ID: 95624
• Molecular Formular: C7H2ClFN2O2
• Molecular Mass: 200.5543832
• Monoisotopic Mass: 199.97888321
• SMILES: [N+](=O)(c1ccc(c(c1Cl)C#N)F)[O-]
• Canonical SMILES: N#Cc1c(F)ccc(c1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H2ClFN2O2/c8-7-4(3-10)5(9)1-2-6(7)11(12)13/h1-2H
• InChIKey: XVANGCBQAQNWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluoro-3-nitrobenzonitrile
• IUPAC Traditional name: 2-chloro-6-fluoro-3-nitrobenzonitrile
• Synonyms: 2-Chloro-3-cyano-4-fluoronitrobenzene; 2-Chloro-6-fluoro-3-nitrobenzonitrile

Database IDs

• CAS Number: 226419-18-7
• MDL Number: MFCD00053834
• PubChem SID: 162082273
• PubChem CID: 2780119

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5160728
• LogD (pH = 7.4): 2.5160728
• Log P: 2.5160728
• Molar Refractivity: 44.1255 cm^3
• Polarizability: 15.895804 Å^3
• Polar Surface Area: 69.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-93°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%