2-chloro-4-fluoro-1-nitrobenzene

• ChemBase ID: 94153
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: [N+](=O)(c1c(cc(cc1)F)Cl)[O-]
• Canonical SMILES: Fc1ccc(c(c1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H3ClFNO2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H
• InChIKey: KQOOFMWRLDRDAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-1-nitrobenzene
• IUPAC Traditional name: 2-chloro-4-fluoro-1-nitrobenzene
• Synonyms: 2-Chloro-4-fluoro-1-nitrobenzene; 1-Chloro-5-fluoro-2-nitrobenzene; 2-Chloro-4-fluoronitrobenzene; 2-chloro-4-fluoro-1-nitrobenzene; 2-氯-4-氟-1-硝基苯

Database IDs

• CAS Number: 2106-50-5
• MDL Number: MFCD03412200
• PubChem SID: 162080808
• PubChem CID: 75017

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: 14.005051 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-37°C; 34-37°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%; 98%