2,3,4-trifluoro-6-nitroaniline

• ChemBase ID: 6559
• Molecular Formular: C6H3F3N2O2
• Molecular Mass: 192.0954296
• Monoisotopic Mass: 192.01466201
• SMILES: Fc1c(F)c(F)c(c(c1)[N+](=O)[O-])N
• Canonical SMILES: Fc1cc([N+](=O)[O-])c(c(c1F)F)N
• InChI: InChI=1S/C6H3F3N2O2/c7-2-1-3(11(12)13)6(10)5(9)4(2)8/h1H,10H2
• InChIKey: ILENVKAVEFKZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trifluoro-6-nitroaniline
• IUPAC Traditional name: 2,3,4-trifluoro-6-nitroaniline
• Synonyms: 6-Nitro-2,3,4-trifluoroaniline; 2,3,4-Trifluoro-6-nitroaniline; 6-Nitro-2,3,4-trifluoroaniline 97%; 2,3,4-trifluoro-6-nitroaniline; 2,3,4-三氟-6-硝基苯胺

Database IDs

• CAS Number: 148416-38-0
• MDL Number: MFCD00174089
• PubChem SID: 160969866; 24866513
• PubChem CID: 2775763

CALCULATED PROPERTIES

• Acid pKa: 11.859117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1624098
• LogD (pH = 7.4): 2.1623957
• Log P: 2.1624098
• Molar Refractivity: 37.7281 cm^3
• Polarizability: 12.989997 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48°C; 59-61 °C(lit.); 59-61°C

Safety Information

• Storage Warning: Irritant; IRRITANT-HARMFUL
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%; 98%; 99%
• Linear Formula: F3C6H(NO2)NH2

DETAILS

Sigma Aldrich - 423629

Packaging
5 g in glass bottle