1-methyl-3-nitrobenzene

• ChemBase ID: 146974
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: Cc1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: Cc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
• InChIKey: QZYHIOPPLUPUJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-nitrobenzene
• IUPAC Traditional name: nitrotoluene, all isomers
• Synonyms: 1-Methyl-3-nitrobenzene; 3-Nitrotoluene; 1-甲基-3-硝基苯; 3-硝基甲苯

Database IDs

• CAS Number: 99-08-1
• EC Number: 202-728-6
• MDL Number: MFCD00007265
• Beilstein Number: 1906910
• PubChem SID: 24897588; 24869609; 162241166; 24867828; 24886638
• PubChem CID: 7422

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: 38.4239 cm^3
• Polarizability: 13.959885 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 14-16 °C(lit.)
• Boiling Point: 230-231 °C(lit.)
• Flash Point: 102 °C; 215.6 °F
• Density: 1.157 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.541(lit.); n20/D 1.546
• Vapor Pressure: 1 mmHg ( 50.2 °C)
• Vapor Density: 4.73 (vs air)

Safety Information

• RTECS: XT2975000
• European Hazard Symbols: Toxic (T)
• UN Number: 1664
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-33
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1664 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (GC); 99%
• Grade: analytical standard; analytical standard, for environmental analysis; purum
• Packaging: ampule of 1000 mg
• Linear Formula: CH3C6H4NO2

DETAILS

Sigma Aldrich - N27314

Packaging
1 kg in glass bottle
5, 100 g in glass bottle