2,4-dimethyl-6-nitroaniline

• ChemBase ID: 45284
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)C)C)N
• Canonical SMILES: Cc1cc(C)c(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C8H10N2O2/c1-5-3-6(2)8(9)7(4-5)10(11)12/h3-4H,9H2,1-2H3
• InChIKey: VSRYYONYIUUFFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-6-nitroaniline
• IUPAC Traditional name: 2,4-dimethyl-6-nitroaniline
• Synonyms: 4,6-Dimethyl-2-nitroaniline; 2,4-Dimethyl-6-nitroaniline 97%; 6-Nitro-2,4-xylidine; 2,4-Dimethyl-6-nitroaniline; (2,4-Dimethyl-6-nitrophenyl)amine; 2,4-Dimethyl-6-nitroaniline; 4,6-二甲基-2-硝基苯胺; 2,4-二甲基-6-硝基苯胺

Database IDs

• CAS Number: 1635-84-3
• EC Number: 216-662-0
• MDL Number: MFCD00007739
• PubChem SID: 24854860; 162050047; 24866466
• PubChem CID: 74219

CALCULATED PROPERTIES

• Acid pKa: 15.918923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7611406
• LogD (pH = 7.4): 2.7611468
• Log P: 2.7611468
• Molar Refractivity: 47.1613 cm^3
• Polarizability: 16.876474 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-68 °C(lit.); 65-68°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 97%
• Grade: technical grade
• Linear Formula: (CH3)2C6H2(NO2)NH2

DETAILS

Sigma Aldrich - 422940

Packaging
5 g in glass bottle

Sigma Aldrich - 247235

Packaging
1 g in glass bottle