1,2-dimethyl-4-nitrobenzene

• ChemBase ID: 109159
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: Cc1ccc(cc1C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3
• InChIKey: HFZKOYWDLDYELC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-4-nitrobenzene
• IUPAC Traditional name: 1,2-dimethyl-4-nitrobenzene
• Synonyms: 1,2-DIMETHYL-4-NITROBENZENE; 4-Nitro-o-xylene; 1,2-Dimethyl-4-nitrobenzene; 1,2-Dimethyl-4-nitrobenzene; 3,4-Dimethylnitrobenzene; 4-Nitro-o-xylene; 4-硝基邻二甲苯; 1,2-二甲基-4-硝基苯; 4-硝基邻二甲苯

Database IDs

• CAS Number: 99-51-4
• EC Number: 202-761-6
• MDL Number: MFCD00007268
• Beilstein Number: 2043245
• PubChem SID: 24897599; 162096091
• PubChem CID: 7440

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: 15.719845 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-30 °C(lit.); 27-31°C
• Boiling Point: 143 °C/20 mmHg(lit.); 255-257°C
• Flash Point: 113 °C; 113°C(235°F); 235.4 °F
• Density: 1.136; 1.139 g/mL at 25 °C(lit.)
• Refractive Index: 1.5560

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3447; UN3447
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 20/21/22
• Safety Statements: 22-36/37; 9-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H331; H302-H312-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3447 6.1/PG 2

Product Information

• Purity: 95+%; 99%
• Linear Formula: (CH3)2C6H3NO2

DETAILS

MP Biomedicals - 05210069

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N28604

Packaging
100, 500 g in glass bottle