5-chloro-4-fluoro-2-nitroaniline

• ChemBase ID: 7444
• Molecular Formular: C6H4ClFN2O2
• Molecular Mass: 190.5595632
• Monoisotopic Mass: 189.99453328
• SMILES: Nc1c([N+](=O)[O-])cc(F)c(Cl)c1
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(cc1N)Cl
• InChI: InChI=1S/C6H4ClFN2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
• InChIKey: VRJKEIWZSOHDOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-fluoro-2-nitroaniline
• IUPAC Traditional name: 5-chloro-4-fluoro-2-nitroaniline
• Synonyms: 5-Chloro-4-fluoro-2-nitroaniline; 2-Amino-4-chloro-5-fluoronitrobenzene; 5-Chloro-4-fluoro-2-nitroaniline 97+%; 5-Chloro-4-fluoro-2-nitroaniline; 5-氯-4-氟-2-硝基苯胺

Database IDs

• CAS Number: 104222-34-6
• EC Number: 000-000-0
• MDL Number: MFCD00052698
• Beilstein Number: 7202993
• PubChem SID: 160970751
• PubChem CID: 517835

CALCULATED PROPERTIES

• Acid pKa: 14.663347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4810507
• LogD (pH = 7.4): 2.4810507
• Log P: 2.4810507
• Molar Refractivity: 42.1001 cm^3
• Polarizability: 15.181634 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-145°C; 142-147°C; 146-147°C

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 23/24/25
• Safety Statements: 4-9-20-27-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A

Product Information

• Purity: 97%