3-methyl-4-nitroaniline

• ChemBase ID: 92366
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: Nc1cc(c(cc1)[N+](=O)[O-])C
• Canonical SMILES: Nc1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,8H2,1H3
• InChIKey: XPAYEWBTLKOEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-nitroaniline
• IUPAC Traditional name: 3-methyl-4-nitroaniline
• Synonyms: 3-Methyl-4-nitro-benzenamine; 1-Amino-3-methyl-4-nitrobenzene; 2-Methyl-4-aminonitrobenzene; 3-Methyl-4-nitroaniline; 3-Methyl-4-nitrophenylamine; 6-Nitro-3-aminotoluene; NSC 17041; 3-Methyl-4-nitrobenzeneamine; 3-Amino-6-nitrotoluene; 4-Nitro-m-toluidine; 3-Methyl-4-nitroaniline; 3-Methyl-4-nitroaniline; 3-甲基-4-硝基苯胺

Database IDs

• CAS Number: 611-05-2
• EC Number: 210-247-8
• MDL Number: MFCD00091833
• Beilstein Number: 2209112
• PubChem SID: 162079064
• PubChem CID: 11898

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.597646
• LogD (pH = 7.4): 1.5977244
• Log P: 1.5977254
• Molar Refractivity: 42.1201 cm^3
• Polarizability: 15.118653 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Brown Crystalline Solid
• Melting Point: 132 - 134°C; 133-137°C
• Hydrophobicity(logP): 1.677

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: UN2660
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 23/24/25-33-51/53
• Safety Statements: 28-36/37-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Hazard statements: H301-H311-H331-H373-H411-H401
• GHS Precautionary statements: P280H-P273-P302+P352-P309-P310

Product Information

• Purity: 95%; 98%; 99%