1,2-dimethyl-3-nitrobenzene

• ChemBase ID: 109568
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: Cc1c(C)c(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C)C
• InChI: InChI=1S/C8H9NO2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3
• InChIKey: FVHAWXWFPBPFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-3-nitrobenzene
• IUPAC Traditional name: 1,2-dimethyl-3-nitrobenzene
• Synonyms: 3-Nitro-o-xylene; 1,2-Dimethyl-3-nitrobenzene; 1,2-DIMETHYL-3-NITROBENZENE; 1,2-Dimethyl-3-nitrobenzene; 2,3-Dimethylnitrobenzene; 3-Nitro-o-xylene; 3-硝基邻二甲苯; 1,2-二甲基-3-硝基苯; 3-硝基-邻-二甲苯

Database IDs

• CAS Number: 83-41-0
• EC Number: 201-474-3
• MDL Number: MFCD00007162
• Beilstein Number: 2045105
• PubChem SID: 24869555; 24865589; 24847958; 162096296
• PubChem CID: 6739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9400728
• LogD (pH = 7.4): 2.9400728
• Log P: 2.9400728
• Molar Refractivity: 42.4609 cm^3
• Polarizability: 15.721611 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 13-15°C; 7-9 °C(lit.)
• Boiling Point: 244-246°C; 245 °C(lit.)
• Flash Point: 107 °C; 107°C(224°F); 224.6 °F
• Density: 1.129; 1.129 g/mL at 25 °C(lit.)
• Refractive Index: 1.5440; n20/D 1.543(lit.)

Safety Information

• European Hazard Symbols: X
• UN Number: 3082; UN1665
• German water hazard class: 3
• Hazard Class: 6.1; 9
• Packing Group: 3; II
• Risk Statements: 20/21
• Safety Statements: 9-23-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H331-H303
• GHS Precautionary statements: P261-P361-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥99.0%; ≥99.0% (GC); 97%; 98%; 99%
• Grade: analytical standard, for environmental analysis; Selectophore™
• Linear Formula: (CH3)2C6H3NO2

DETAILS

MP Biomedicals - 05211625

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 130303

Packaging
100 g in glass bottle

Sigma Aldrich - 40870

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Additive for preparing K+-selective electrodes1,2
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

REFERENCES

• Additive for the preparation of ion-selective electrodes for potassium: Anal. Chim. Acta, 86, 21 (1976).