1,3-dimethyl-5-nitrobenzene

• ChemBase ID: 148716
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: Cc1cc(cc(c1)[N+](=O)[O-])C
• Canonical SMILES: Cc1cc(cc(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3
• InChIKey: BYFNZOKBMZKTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-nitrobenzene
• IUPAC Traditional name: benzene, 1,3-dimethyl-5-nitro-
• Synonyms: 5-Nitro-m-xylene; 1,3-Dimethyl-5-nitrobenzene; 1,3-Dimethyl-5-nitrobenzene; 3,5-Dimethylnitrobenzene; 5-Nitro-m-xylene; 1,3-dimethyl-5-nitrobenzene; 3,5-Dimethylnitrobenzene; 3,5-二甲基硝基苯; 5-硝基间二甲苯

Database IDs

• CAS Number: 99-12-7
• EC Number: 202-732-8
• MDL Number: MFCD00007269
• Beilstein Number: 1936130
• PubChem SID: 24869551; 24848221; 162242891
• PubChem CID: 7426

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: 15.720075 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-73°C; 72 - 74°C; 72-74 °C(lit.)
• Boiling Point: 273 °C/739 mmHg(lit.); 273°C
• Hydrophobicity(logP): 2.883

Safety Information

• European Hazard Symbols: Toxic (T); X
• UN Number: 3447; UN3447
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 20/21/22; 23/24/25-33
• Safety Statements: 45; 9-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331; H301-H311-H331-H373
• GHS Precautionary statements: P261-P280-P301 + P310-P311; P261-P301+P310-P361-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3447 6.1/PG 2

Product Information

• Purity: ≥99%; 95%; 98%; 99%
• Grade: analytical standard, for environmental analysis
• Linear Formula: (CH3)2C6H3NO2

DETAILS

Sigma Aldrich - 137855

Packaging
10 g in glass bottle