4-methyl-2-nitroaniline

• ChemBase ID: 69478
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: Nc1c(cc(cc1)C)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C7H8N2O2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3
• InChIKey: DLURHXYXQYMPLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-nitroaniline
• IUPAC Traditional name: 3-nitro-4-toluidine
• Synonyms: 4-Methyl-2-nitroaniline; 2-Amino-5-methylnitrobenzene; 4-Amino-3-nitrotoluene; 2-Nitro-p-toluidine; 4-Methyl-2-nitro-benzenamine; (4-Methyl-2-nitrophenyl)amine; 1-Amino-2-nitro-4-methylbenzene; 3-Nitro-4-aminotoluene; Amarthol Fast Red GL Salt; Azoamine Red A; Mitsui Red GL Base; NSC 2759; 4-Methyl-2-nitroaniline; C.I. 37110; Fast Red GL; 4-Methyl-2-Nitroaniline; 2-Nitro-p-toluidine); 4-AMINO-3-NITROTOLUENE; 2-硝基对甲苯胺; 4-氨基-3-硝基甲苯; 4-甲基-2-硝基苯胺

Database IDs

• CAS Number: 89-62-3
• EC Number: 201-924-9
• MDL Number: MFCD00007907
• Beilstein Number: 879506
• PubChem SID: 24897060; 162035204; 24846243
• PubChem CID: 6978

CALCULATED PROPERTIES

• Acid pKa: 15.896157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2477186
• LogD (pH = 7.4): 2.2477252
• Log P: 2.2477255
• Molar Refractivity: 42.1201 cm^3
• Polarizability: 15.118913 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-118 °C; 115-116 °C(lit.); 115-118°C; 115-118°C
• Boiling Point: 169°C/12mm; 169°C/21mm
• Flash Point: 157°C; 157°C(314°F)
• Density: 1.31

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Toxic/Light Sensitive/Keep Cold
• RTECS: XU8227250
• 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
• Australian Hazchem: 2Z
• Risk Statements: 23/24/25-33-51/53; R:23/24/25-33-51/53
• Safety Statements: 28-36/37-45-61; S:28-45-61-36/37
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153
• 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: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2660 6.1/PG 3

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 98%; 98+%; 99%
• Grade: purum
• Linear Formula: CH3C6H3(NO2)NH2

DETAILS

MP Biomedicals - 02154757

(C.I. 37110; Fast Red GL; 4-Methyl-2-nitroaniline; 2-Nitro-p-toluidine) Purity: 99% Orange powder.

MP Biomedicals - 05204156

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M59602

Packaging
100, 500 g in glass bottle

Toronto Research Chemicals - M323450

A red Azo dye.

REFERENCES

• Dominguez, M., et al.: J. Agric. Food Chem., 56, 3721 (2008)
• Fu, J., et al.: Bioorg. Med. Chem. Lett., 19, 4264 (2008)
• Basanagouda, M., et al.: Eur. J. Med. Chem., 45, 1151 (2008)