2,4-dimethyl-1-nitrobenzene

• ChemBase ID: 109571
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: Cc1ccc(c(C)c1)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3
• InChIKey: BBUPBICWUURTNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-1-nitrobenzene
• IUPAC Traditional name: 4-nitro-M-xylene
• Synonyms: 2,4-Dimethylnitrobenzene; 4-Nitro-m-xylene; 1,3-DIMETHYL-4-NITROBENZENE; 1,3-Dimethyl-4-nitrobenzene; 4-Nitro-m-xylene; 2,4-Dimethyl-1-nitrobenzene; 4-硝基间二甲苯; 1,3-二甲基-4-硝基苯; 4-硝基间二甲苯; 2,4-二甲基硝基苯

Database IDs

• CAS Number: 89-87-2
• EC Number: 201-947-4
• MDL Number: MFCD00007169
• Beilstein Number: 1865656
• PubChem SID: 162095150; 24865595; 24850341; 24869553
• PubChem CID: 6991

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: 15.721618 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 5-7°C; 7-9 °C(lit.)
• Boiling Point: 243-245°C; 244 °C(lit.)
• Flash Point: 104 °C; 107°C(224°F); 219.2 °F
• Density: 1.114; 1.117 g/mL at 25 °C(lit.)
• Refractive Index: 1.5490; n20/D 1.549(lit.); n20/D 1.550

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1665; UN1665
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 20/21/22; 22
• Safety Statements: 9-23-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H311-H331-H302
• GHS Precautionary statements: P261-P361-P302+P352-P321-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 1665 6.1/PG 2

Product Information

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

DETAILS

MP Biomedicals - 05211631

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 171018

Packaging
25, 100 g in glass bottle