N-ethyl-2,4-dinitroaniline

• ChemBase ID: 149387
• Molecular Formular: C8H9N3O4
• Molecular Mass: 211.17476
• Monoisotopic Mass: 211.05930578
• SMILES: CCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8H9N3O4/c1-2-9-7-4-3-6(10(12)13)5-8(7)11(14)15/h3-5,9H,2H2,1H3
• InChIKey: YYOUTZBUOQBAAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2,4-dinitroaniline
• IUPAC Traditional name: N-ethyl-2,4-dinitroaniline
• Synonyms: 2,4-Dinitro-N-ethylaniline; 2,4-二硝基-N-乙基苯胺

Database IDs

• CAS Number: 3846-50-2
• EC Number: 223-345-0
• MDL Number: MFCD00007225
• PubChem SID: 162243553
• PubChem CID: 77454

CALCULATED PROPERTIES

• Acid pKa: 13.665037
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3328004
• LogD (pH = 7.4): 2.3328001
• Log P: 2.3328004
• Molar Refractivity: 55.6498 cm^3
• Polarizability: 19.026026 Å^3
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-113 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (O2N)2C6H3NHC2H5

DETAILS

Sigma Aldrich - 194042

Packaging
10 g in glass bottle