2-methyl-4-nitroaniline

• ChemBase ID: 67652
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: Nc1c(cc(cc1)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C)N
• InChI: InChI=1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3
• InChIKey: XTTIQGSLJBWVIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-nitroaniline
• IUPAC Traditional name: 4-nitro-2-toluidine
• Synonyms: 2-Amino-5-nitrotoluene; 4-Nitro-o-toluidine; 2-Methyl-4-nitroaniline; 2-Methyl-4-nitro-benzenamine; 1-Amino-2-methyl-4-nitrobenzene; 2-Amino-1-methyl-5-nitrobenzene; 2-Methyl-4-nitrobenzenamine; 2-Methyl-4-nitrophenylamine; Fast Red RL Base; 2-AMINO-5-NITROTOLUENE; 2-Methyl-4-nitroaniline; 2-氨基-5-硝基甲苯; 对硝基邻甲苯胺; 2-甲基-4-硝基苯胺

Database IDs

• CAS Number: 99-52-5
• EC Number: 202-762-1
• MDL Number: MFCD00007734
• Beilstein Number: 775772
• PubChem SID: 24869567; 162033387; 24848779; 24846241
• PubChem CID: 7441

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5976928
• LogD (pH = 7.4): 1.597725
• Log P: 1.5977254
• Molar Refractivity: 42.1201 cm^3
• Polarizability: 15.117032 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Solid
• Melting Point: 128-133°C; 130-132 °C; 130-132 °C(lit.); 130-133°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Mutagenic/Irritant/Light Sensitive/Keep Cold
• RTECS: XU8210000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2660; UN2660
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 23/24/25-33-51/53
• Safety Statements: 28-36/37-45-61
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373-H411; H301-H311-H331-H373-H411-H401
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P311; P280H-P273-P302+P352-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2660 6.1/PG 3

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 97%; 98%
• Grade: analytical standard, for environmental analysis; purum
• Linear Formula: CH3C6H3(NO2)NH2

DETAILS

MP Biomedicals - 05204141

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 146439

Packaging
100, 500 g in glass bottle

Toronto Research Chemicals - M323545

A red azoic dye.

REFERENCES

• Gonzalez, M., et al.: Bioorg. Med. Chem., 13, 1775 (2005)
• Hoover, K., et al.: Chem. Res. Toxicol., 18, 1497 (2005)
• Altenburger, R., et al.: Environ. Toxicol. Chem., 24, 324 (2005)