2-chloro-3-fluoro-6-nitroaniline

• ChemBase ID: 99236
• Molecular Formular: C6H4ClFN2O2
• Molecular Mass: 190.5595632
• Monoisotopic Mass: 189.99453328
• SMILES: Nc1c(ccc(c1Cl)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1N)Cl)F
• InChI: InChI=1S/C6H4ClFN2O2/c7-5-3(8)1-2-4(6(5)9)10(11)12/h1-2H,9H2
• InChIKey: BIYFBTINNKCDBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 948014-34-4
• MDL Number: MFCD09763600
• PubChem SID: 162105252
• PubChem CID: 45073618

CALCULATED PROPERTIES

• Acid pKa: 12.744746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4810507
• LogD (pH = 7.4): 2.4810488
• Log P: 2.4810507
• Molar Refractivity: 42.1001 cm^3
• Polarizability: 15.183089 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95+%