2-methyl-3-nitroaniline

• ChemBase ID: 68865
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: Nc1c(c(ccc1)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C)N
• InChI: InChI=1S/C7H8N2O2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,8H2,1H3
• InChIKey: HFCFJYRLBAANKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-nitroaniline
• IUPAC Traditional name: 3-nitro-o-toluidine
• Synonyms: 2-Amino-6-nitrotoluene; 2-Methyl-3-nitroaniline; 2-Methyl-3-nitroaniline; 3-Nitro-o-toluidine; 2-Amino-6-nitrotoluene; 2-Methyl-3-nitroaniline; 2-氨基-6-硝基甲苯; 3-硝基-邻甲苯胺; 2-甲基-3-硝基苯胺

Database IDs

• CAS Number: 603-83-8
• EC Number: 210-059-6
• MDL Number: MFCD00007731
• Beilstein Number: 388393
• PubChem SID: 162034595; 24847243; 24869601; 24846242
• PubChem CID: 11783

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5976106
• LogD (pH = 7.4): 1.597724
• Log P: 1.5977254
• Molar Refractivity: 42.1201 cm^3
• Polarizability: 15.119513 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90 °C(lit.); 88-91°C; 88-92°C; 89-92 °C
• Boiling Point: 305 °C(lit.); 305°C; 305°C
• Density: 1.378

Safety Information

• Storage Warning: IRRITANT; Toxic
• RTECS: XU8200000
• 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; 否
• 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+%; 97%; 98%
• Grade: analytical standard, for environmental analysis; purum
• Linear Formula: CH3C6H3(NO2)NH2

DETAILS

MP Biomedicals - 05223316

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 115843

Packaging
25, 100 g in glass bottle