N-methyl-3-nitroaniline

• ChemBase ID: 140407
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: CNc1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: CNc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O2/c1-8-6-3-2-4-7(5-6)9(10)11/h2-5,8H,1H3
• InChIKey: IKSRCCUOUJJGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-nitroaniline
• IUPAC Traditional name: N-methyl-3-nitroaniline
• Synonyms: 3-Nitro-N-methylaniline; N-methyl-3-nitroaniline; 3-硝基-N-甲基苯胺

Database IDs

• CAS Number: 619-26-1
• MDL Number: MFCD00963641
• PubChem SID: 162234651; 24884190
• PubChem CID: 219622

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.383407
• LogD (pH = 7.4): 1.3859752
• Log P: 1.3860081
• Molar Refractivity: 43.5765 cm^3
• Polarizability: 15.19095 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-68 °C; 65 - 67°C
• Hydrophobicity(logP): 2.032

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H8N2O2

DETAILS

Sigma Aldrich - 665894

Packaging
1 g in glass bottle