N,N-dimethyl-3-nitroaniline

• ChemBase ID: 76459
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: N(c1cc(ccc1)[N+](=O)[O-])(C)C
• Canonical SMILES: CN(c1cccc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C8H10N2O2/c1-9(2)7-4-3-5-8(6-7)10(11)12/h3-6H,1-2H3
• InChIKey: CJDICMLSLYHRPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-nitroaniline
• IUPAC Traditional name: N,N-dimethyl-3-nitroaniline
• Synonyms: 3-(N,N-Dimethylamino)nitrobenzene; N,N-Dimethyl-3-nitroaniline; N,N-Dimethyl-3-nitroaniline; 3-Nitro-N,N-dimethylaniline; N,N-二甲基-3-硝基苯胺

Database IDs

• CAS Number: 619-31-8
• EC Number: 210-590-3
• MDL Number: MFCD00007236
• Beilstein Number: 1841745
• PubChem SID: 162041363
• PubChem CID: 69269

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.021201
• LogD (pH = 7.4): 2.021273
• Log P: 2.0212739
• Molar Refractivity: 46.8071 cm^3
• Polarizability: 17.022734 Å^3
• Polar Surface Area: 46.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-60°C; 59-60 °C(lit.); 59-60°C

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%
• Linear Formula: O2NC6H4N(CH3)2