1-chloro-2-fluoro-4-nitrobenzene

• ChemBase ID: 68738
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: c1(cc(c(cc1)Cl)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C6H3ClFNO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
• InChIKey: CSSSAKOGRYYMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-fluoro-4-nitrobenzene
• IUPAC Traditional name: 1-chloro-2-fluoro-4-nitrobenzene
• Synonyms: 4-Chloro-3-fluoronitrobenzene; 1-Chloro-2-fluoro-4-nitrobenzene

Database IDs

• CAS Number: 350-31-2
• MDL Number: MFCD00215833
• PubChem SID: 162034468
• PubChem CID: 67689

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: 13.999426 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-64°C
• Boiling Point: 114-116°C/24mm
• Flash Point: >110°C

Safety Information

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

Product Information

• Purity: 95+%; 97%