4,5-difluoro-2-nitroaniline

• ChemBase ID: 70319
• Molecular Formular: C6H4F2N2O2
• Molecular Mass: 174.1049664
• Monoisotopic Mass: 174.02408382
• SMILES: Nc1c(cc(c(c1)F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(cc1N)F
• InChI: InChI=1S/C6H4F2N2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
• InChIKey: WDMCABATCGQAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluoro-2-nitroaniline
• IUPAC Traditional name: 4,5-difluoro-2-nitroaniline
• Synonyms: 3,4-Difluoro-6-nitroaniline; 2-Amino-4,5-difluoronitrobenzene; 4,5-Difluoro-2-nitroaniline; 4,5-Difluoro-2-nitroaniline; 4,5-二氟-2-硝基苯胺

Database IDs

• CAS Number: 78056-39-0
• MDL Number: MFCD00010876
• Beilstein Number: 2723242
• PubChem SID: 162036042; 24862965; 24857587
• PubChem CID: 157151

CALCULATED PROPERTIES

• Acid pKa: 14.849331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.019708
• LogD (pH = 7.4): 2.019708
• Log P: 2.019708
• Molar Refractivity: 37.5117 cm^3
• Polarizability: 13.045502 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 108°C; 107-108 °C(lit.); 107-108°C
• Hydrophobicity(logP): 2.146

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 98%
• Grade: purum
• Linear Formula: F2C6H2(NO2)NH2

DETAILS

Sigma Aldrich - 292478

Packaging
1 g in glass bottle