2,3-difluoro-6-nitroaniline

• ChemBase ID: 9015
• Molecular Formular: C6H4F2N2O2
• Molecular Mass: 174.1049664
• Monoisotopic Mass: 174.02408382
• SMILES: c1cc(c(c(c1[N+](=O)[O-])N)F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1N)F)F
• InChI: InChI=1S/C6H4F2N2O2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H,9H2
• InChIKey: DIPGYZSCGXBTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-6-nitroaniline
• IUPAC Traditional name: 2,3-difluoro-6-nitroaniline
• Synonyms: 2,3-Difluoro-6-nitroaniline; 2,3-Difluoro-6-nitroaniline 98%; 2-Amino-3,4-difluoronitrobenzene

Database IDs

• CAS Number: 211693-73-1
• MDL Number: MFCD00233313
• PubChem SID: 160972322
• PubChem CID: 2737028

CALCULATED PROPERTIES

• Polarizability: 13.04661 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.666711
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0197077
• LogD (pH = 7.4): 2.0196857
• Log P: 2.019708
• Molar Refractivity: 37.5117 cm^3

PROPERTIES

Physical Property

• Melting Point: 114-118°C
• Flash Point: >110°C
• Hydrophobicity(logP): 1.962

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 93%; 95%; 95+%