N-methyl-4-nitroaniline

• ChemBase ID: 87961
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: N(c1ccc(cc1)[N+](=O)[O-])C
• Canonical SMILES: CNc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5,8H,1H3
• InChIKey: XIFJZJPMHNUGRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-nitroaniline
• IUPAC Traditional name: P-nitro-N-methylaniline
• Synonyms: N-Methyl-4-nitroaniline; 4-(Methylamino)nitrobenzene; N-Methyl-4-nitroaniline 97%; p-NITRO-N-METHYLANILINE; 4-Methylaminonitrobenzene; N-Methyl-4-nitroaniline; N-methyl-N-(4-nitrophenyl)amine; N-甲基-4-硝基苯胺; N-甲基-对硝基苯胺

Database IDs

• CAS Number: 100-15-2
• EC Number: 202-823-2
• MDL Number: MFCD00007305
• Beilstein Number: 637920
• PubChem SID: 24856337; 162075001
• PubChem CID: 7483

CALCULATED PROPERTIES

• Acid pKa: 18.951656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3860059
• LogD (pH = 7.4): 1.3860081
• Log P: 1.3860081
• Molar Refractivity: 42.5723 cm^3
• Polarizability: 15.189997 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-154°C; 149-151 °C(lit.); 149-154°C; 152 - 154°C
• Vapor Density: 5.25 (vs air)
• Hydrophobicity(logP): 2.032

Safety Information

• Storage Warning: Toxic/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 23/24/25-33; 23/24/25-33-51/53
• Safety Statements: 28-36/37/39-45; 28-36/37-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373; H301-H311-H331-H373-H411
• 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%; 97%
• Linear Formula: O2NC6H4NHCH3

DETAILS

MP Biomedicals - 05216058

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 269638

Packaging
25, 100 g in poly bottle