4-methyl-3-nitroaniline

• ChemBase ID: 68535
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: Nc1cc(c(cc1)C)[N+](=O)[O-]
• Canonical SMILES: Nc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3
• InChIKey: GDIIPKWHAQGCJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-nitroaniline
• IUPAC Traditional name: 2-nitro-P-toluidine
• Synonyms: 3-Nitro-p-toluidine; 4-Amino-2-nitro-toluene; 4-Methyl-3-nitroaniline; 4-Methyl-3-nitroaniline; 4-Amino-2-nitrotoluene; 5-Amino-2-methylnitrobenzene; 5-Nitro-4-Toluidine, 4-Amino-2-Nitrotoluene; 2-Nitro-4-Aminotoluene; 3-Nitro-4-Methylaniline; m-Nitro-p-Toluidine; 1-Amino-3-nitro-4-methylbenzene; 5-Nitro-4-toluidine; 4-Methyl-3-nitroaniline; NSC 7731; 3-Nitro-4-toluidine; 3-硝基-4-甲基苯胺; 3-硝基对甲苯胺; 4-氨基-2-硝基甲苯; 4-甲基-3-硝基苯胺

Database IDs

• CAS Number: 119-32-4
• EC Number: 204-314-0
• MDL Number: MFCD00007910
• Beilstein Number: 638984
• PubChem SID: 24897061; 162034266; 24869534
• PubChem CID: 8390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.597361
• LogD (pH = 7.4): 1.5977209
• Log P: 1.5977254
• Molar Refractivity: 42.1201 cm^3
• Polarizability: 15.118701 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethanol; Methanol
• Apperance: Orange Crystalline Solid
• Melting Point: 116°C; 74-77 °C(lit.); 74-79°C; 74-79°C
• Flash Point: 157.2°C; 175°C; 175°C(347°F)
• Density: 1.312

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Toxic/Light Sensitive/Keep Cold
• RTECS: XU8227000
• 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:25
• Safety Statements: 28-36/37-45-61; S:28-36/37/39-45-53
• 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: 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: 95+%; 97%; 98%
• Grade: analytical standard, for environmental analysis
• Linear Formula: CH3C6H3(NO2)NH2

DETAILS

MP Biomedicals - 02198880

Purity: 97%

Sigma Aldrich - M59807

Packaging
25 g in glass bottle