2-chloro-1-fluoro-3-nitrobenzene

• ChemBase ID: 68658
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: c1(c(c(ccc1)F)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1Cl)F
• InChI: InChI=1S/C6H3ClFNO2/c7-6-4(8)2-1-3-5(6)9(10)11/h1-3H
• InChIKey: NJZSQTMICFLABM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-fluoro-3-nitrobenzene
• IUPAC Traditional name: 2-chloro-1-fluoro-3-nitrobenzene
• Synonyms: 2-Chloro-3-fluoronitrobenzene; 1-chloro-2-fluoro-6-nitrobenzene; 1-Chloro-2-fluoro-6-nitrobenzene

Database IDs

• CAS Number: 21397-07-9
• MDL Number: MFCD04112549
• PubChem SID: 162034388
• PubChem CID: 88883

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6599767
• LogD (pH = 7.4): 2.6599767
• Log P: 2.6599767
• Molar Refractivity: 37.3997 cm^3
• Polarizability: 14.0254965 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%