4,5-dimethyl-2-nitroaniline

• ChemBase ID: 74035
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: Nc1c(cc(c(c1)C)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C)c(cc1N)C
• InChI: InChI=1S/C8H10N2O2/c1-5-3-7(9)8(10(11)12)4-6(5)2/h3-4H,9H2,1-2H3
• InChIKey: PINGKGKKUSYUAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-2-nitroaniline
• IUPAC Traditional name: 4,5-dimethyl-2-nitroaniline
• Synonyms: 4,5-Dimethyl-2-nitroaniline; 2-Amino-4,5-dimethylnitrobenzene; 6-Nitro-3,4-xylidine; 4-Amino-5-nitro-o-xylene; 4,5-Dimethyl-2-nitroaniline; 4,5-二甲基-2-硝基苯胺

Database IDs

• CAS Number: 6972-71-0
• EC Number: 230-211-5
• MDL Number: MFCD00007811
• Beilstein Number: 2209637
• PubChem SID: 24893521; 162038954
• PubChem CID: 81445

CALCULATED PROPERTIES

• Acid pKa: 16.006294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7611349
• LogD (pH = 7.4): 2.7611468
• Log P: 2.7611468
• Molar Refractivity: 47.1613 cm^3
• Polarizability: 16.876259 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-143°C; 139-141 °C(lit.); 139-141°C

Safety Information

• Storage Warning: Toxic/Harmful
• 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: 26-36; 9-26-36/37
• TSCA Listed: 是
• 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: 97%
• Linear Formula: (CH3)2C6H2(NO2)NH2

DETAILS

MP Biomedicals - 05209572

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D172200

Packaging
25 g in glass bottle