1,3-dinitrobenzene

• ChemBase ID: 2405
• Molecular Formular: C6H4N2O4
• Molecular Mass: 168.10696
• Monoisotopic Mass: 168.01710662
• SMILES: [O-][N+](=O)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H
• InChIKey: WDCYWAQPCXBPJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dinitrobenzene
• IUPAC Traditional name: dinitrophenylene; @dinitrophenylene
• Synonyms: 1,3-Dinitrobenzene; 1,3-Dinitrobenzene; Dinitrophenylene; 1,3-二硝基苯

Database IDs

• CAS Number: 99-65-0
• EC Number: 202-776-8
• MDL Number: MFCD00007222
• Beilstein Number: 1105654
• Merck Index: 143273
• PubChem SID: 46507875; 160965856; 24866278; 24893577; 24869581; 24867752; 24866285
• PubChem CID: 7452

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8532141
• LogD (pH = 7.4): 1.8532141
• Log P: 1.8532141
• Molar Refractivity: 38.699 cm^3
• Polarizability: 14.232577 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.7
• LOG S: -3.06
• Solubility (Water): 1.47e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 84-86 °C(lit.); 86-90°C; 86-91 °C; 89-92 °C
• Boiling Point: 297 °C(lit.); 297°C
• Flash Point: 150 °C; 150°C(302°F); 302 °F
• Density: 1.368 g/mL at 25 °C(lit.); 1.60

Safety Information

• RTECS: CZ7350000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 3443; UN3443
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 26/27/28-33-50/53
• Safety Statements: 28-36/37-45-60-61; 4-9-20-27/28-36/37-45-57-60
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H373-H410; H301-H310-H330-H373-H400-H410
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310; P260-P301+P310-P304+P340-P320-P330-P361-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3443 6.1/PG 2

Product Information

• Purity: ≥98.0% (HPLC); ≥99.0% (HPLC); 97%; 98%; 99% (dry wt.), may cont. up to ca 5% water
• Grade: analytical standard; analytical standard, for environmental analysis; for HPLC derivatization; purum
• Packaging: ampule of 1000 mg
• Cation Traces: Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Quality: for the detection of steroids
• Linear Formula: C6H4(NO2)2

DETAILS

DrugBank - DB02680

Drug information: experimental

Sigma Aldrich - D194255

Packaging
25, 100 g in glass bottle