1-methyl-4-nitrobenzene

• ChemBase ID: 147269
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
• InChIKey: ZPTVNYMJQHSSEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-nitrobenzene
• IUPAC Traditional name: nitrotoluenos
• Synonyms: 1-Methyl-4-nitrobenzene; 4-Nitrotoluene; 4-Nitrotoluene; 1-甲基-4-硝基苯; 4-硝基甲苯

Database IDs

• CAS Number: 99-99-0
• EC Number: 202-808-0
• MDL Number: MFCD00007366
• Beilstein Number: 1906911
• Merck Index: 146650
• PubChem SID: 162241459; 24869612; 24886639; 24897589
• PubChem CID: 7473

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4266515
• LogD (pH = 7.4): 2.4266515
• Log P: 2.4266515
• Molar Refractivity: 37.4197 cm^3
• Polarizability: 13.959741 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-54°C; 51-53 °C; 52-54 °C(lit.)
• Boiling Point: 238 °C(lit.); 238-239°C
• Flash Point: 106 °C; 106°C(222°F); 222.8 °F
• Auto Ignition Point: 734 °F
• Density: 1.392; 1.392 g/mL at 25 °C(lit.)
• Vapor Pressure: 5 mmHg ( 85 °C)
• Vapor Density: 4.7 (vs air)

Safety Information

• RTECS: XT3325000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3446; UN3446
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23/24/25-33-51/53
• Safety Statements: 28-37-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311 + H331-H315-H319-H373-H411; H301-H311-H331-H373-H411; H301-H311-H331-H373-H411-H401
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338-P311; P261-P273-P280-P301 + P310-P311; P280G-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 3446 6.1/PG 2

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: analytical standard, for environmental analysis; purum
• Linear Formula: CH3C6H4NO2

DETAILS

Sigma Aldrich - N27322

Packaging
1 kg in glass bottle
100 g in glass bottle

REFERENCES

• In the presence of KOH, an unusual aerobic oxidation gives 4,4'-dinitrobibenzyl: Org. Synth. Coll., 4, 367 (1963). CrO₃ in acetic anhydride gives the diacetate of 4-nitro-benzaldehyde: Org. Synth. Coll., 4, 713 (1963).