N,N-dimethyl-4-nitroaniline

• ChemBase ID: 76460
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: N(c1ccc(cc1)[N+](=O)[O-])(C)C
• Canonical SMILES: CN(c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C8H10N2O2/c1-9(2)7-3-5-8(6-4-7)10(11)12/h3-6H,1-2H3
• InChIKey: QJAIOCKFIORVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-nitroaniline
• IUPAC Traditional name: P-nitro-N,N-dimethylaniline
• Synonyms: 4-Nitro-N,N-dimethylaniline; N,N-Dimethyl-4-nitroaniline; 4-Nitro-N,N-dimethylaniline; N,N-二甲基-4-硝基苯胺

Database IDs

• CAS Number: 100-23-2
• EC Number: 202-832-1
• MDL Number: MFCD00014712
• Beilstein Number: 638087
• PubChem SID: 162041364
• PubChem CID: 7491

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0212712
• LogD (pH = 7.4): 2.0212739
• Log P: 2.0212739
• Molar Refractivity: 46.8071 cm^3
• Polarizability: 17.021782 Å^3
• Polar Surface Area: 46.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-164°C; 163-166°C

Safety Information

• RTECS: BX7035000
• European Hazard Symbols: X
• UN Number: UN2811
• 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+%