N-methyl-2-nitroaniline

• ChemBase ID: 58242
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1ccc(c(c1)[N+](=O)[O-])NC
• Canonical SMILES: CNc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O2/c1-8-6-4-2-3-5-7(6)9(10)11/h2-5,8H,1H3
• InChIKey: KFBOUJZFFJDYTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-nitroaniline
• IUPAC Traditional name: N-methyl-O-nitroaniline
• Synonyms: 2-Methylaminonitrobenzene; o-Nitro-N-methylaniline; o-(Methylamino)nitrobenzene; N-Methyl-o-nitroaniline; N-Methyl-2-nitrobenzenamine; NSC 86672; N-Methyl-2-nitroaniline; 2-(Methylamino)nitrobenzene; N-Methyl-2-nitroaniline; N-甲基-2-硝基苯胺

Database IDs

• CAS Number: 612-28-2
• EC Number: 210-303-1
• MDL Number: MFCD00007090
• PubChem SID: 162063005; 24851627
• PubChem CID: 69157

CALCULATED PROPERTIES

• Acid pKa: 14.268632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0360072
• LogD (pH = 7.4): 2.0360081
• Log P: 2.0360081
• Molar Refractivity: 42.5723 cm^3
• Polarizability: 15.192807 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Redish Powder
• Melting Point: 33-36°C; 35-38 °C(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 2.182

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: BY5710000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 23/24/25-33; 23/24/25-33-51/53
• Safety Statements: 28-36/37-45-61; 36/37-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373; H301-H311-H331-H373-H411-H401
• GHS Precautionary statements: P261-P280-P301 + P310-P311; P280H-P273-P302+P352-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: 95%; 98%
• Linear Formula: O2NC6H4NHCH3

DETAILS

Sigma Aldrich - 194034

Packaging
10 g in glass bottle