2,4-dinitroaniline

• ChemBase ID: 107606
• Molecular Formular: C6H5N3O4
• Molecular Mass: 183.1216
• Monoisotopic Mass: 183.02800566
• SMILES: Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2
• InChIKey: LXQOQPGNCGEELI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitroaniline
• IUPAC Traditional name: 2,4-dinitraniline
• Synonyms: 2,4-Dinitroaniline; 2,4-DINITROANILINE; 2,4-二硝基苯胺

Database IDs

• CAS Number: 97-02-9
• EC Number: 202-553-5
• MDL Number: MFCD00007151
• Beilstein Number: 982999
• Merck Index: 143270
• PubChem SID: 162093941; 24869580; 24893571
• PubChem CID: 7321

CALCULATED PROPERTIES

• Acid pKa: 13.382405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6742883
• LogD (pH = 7.4): 1.6742878
• Log P: 1.6742883
• Molar Refractivity: 43.3994 cm^3
• Polarizability: 15.41082 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-178 °C(lit.); 176-180°C; 187°C
• Flash Point: 224 °C; 224°C(435°F); 435.2 °F
• Density: 1.61

Safety Information

• RTECS: BX9100000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 1596; UN1596
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 26/27/28-33-51/53; R:26/27/28-33-51/53
• Safety Statements: 28-36/37-45-61; S:28-45-61-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H373-H411; H310-H330-H302-H373-H411-H401
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310; P260-P304+P340-P320-P330-P361-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1596 6.1/PG 2

Product Information

• Purity: 98%; 99% (dry wt.), cont. up to 15% water
• Grade: analytical standard, for environmental analysis
• Contains: ≤15% water
• Linear Formula: (O2N)2C6H3NH2

DETAILS

MP Biomedicals - 05204322

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D193011

Packaging
100 g in glass bottle