1-methyl-2-nitrobenzene

• ChemBase ID: 112526
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: Cc1ccccc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1C
• InChI: InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
• InChIKey: PLAZTCDQAHEYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-nitrobenzene
• IUPAC Traditional name: mononitrotoluene; 2-nitrotoluene
• Synonyms: o-NITRO TOLUENE; 1-Methyl-2-nitrobenzene; 2-Nitrotoluene; 1-Methyl-2-nitrobenzene; o-Nitrotoluene; Mononitrotoluene; 2-Nitrotoluene; 1-甲基-2-硝基苯; 2-硝基甲苯

Database IDs

• CAS Number: 88-72-2
• EC Number: 215-311-9; 201-853-3
• MDL Number: MFCD00007157
• Beilstein Number: 1907580
• Merck Index: 146650
• PubChem SID: 162098195; 24886636; 24867471; 24867816; 24869607
• PubChem CID: 6944
• CHEBI ID: 33098
• CHEMBL: 47047
• Chemspider ID: 21106144
• Wikipedia Title: Mononitrotoluene

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: 13.9615555 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -10.6°C; -4°C; -4--3 °C(lit.); -9.3°C
• Boiling Point: 221.9°C; 224-226°C; 225 °C(lit.)
• Flash Point: 106°C(222°F); 203 °F; 95 °C
• Density: 1.163 g/ml; 1.163 g/mL at 25 °C(lit.); 1.166
• Refractive Index: 1.5450; n20/D 1.546(lit.); n20/D 1.547

Safety Information

• RTECS: XT3150000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1664; UN1664
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 45-46-22-51/53-62; 45-46-22-62-51/53; R:23/24/25-33-51/53
• Safety Statements: 53-45-61; S:28-37-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H340-H350-H361f-H411; H340-H350-H361-H302-H411
• GHS Precautionary statements: P201-P273-P281-P308 + P313; P281-P273-P301+P312-P308+P313-P405-P501A
• 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

Product Information

• Purity: ≥99%; ≥99.0% (GC); 95+%; 99+%
• Grade: analytical standard; analytical standard, for environmental analysis; purum
• Packaging: ampule of 1000 mg
• Linear Formula: CH3C6H4NO2

DETAILS

MP Biomedicals - 05224529

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N27306

Legal Information
DuPont product

Sigma Aldrich - 438804

Packaging
5, 100 mL in glass bottle