ChemicalBook CAS DataBase List 100-25-4

100-25-4

Name	1,4-DINITROBENZENE
CAS	100-25-4
EINECS(EC#)	202-833-7
Molecular Formula	C6H4N2O4
MDL Number	MFCD00007314
Molecular Weight	168.11
MOL File	100-25-4.mol

Synonyms

1,4-DINITROBENZENE 1，4-Dinitrobenzenn P-DINITROBENZENE 1,4-dinitro-benzen Benzene, p-dinitro- benzene,1,4-dinitro- Dithane a-4 dithanea-4 nsc3809 para-dinitrobenzen para-Dinitrobenzene p-dinitro-benzen 1,4-DINITROBENZENE, 1000MG, NEAT 1,4-DINITROBENZENE, 1X1ML, MEOH, 2000UG/ ML 1,4-DINITROBENZENE OEKANAL, 250 MG 1,4-Dinitrobenzene, 98+% 1,4-dinitrlbenzene p-dinitrlbinzene 1,4-dinitrobenzene solution BENZENE,PARA-DINITRO-

Chemical Properties

Appearance	light yellow powder
Melting point	170-173 °C(lit.)
Boiling point	183.4 °C34 mm Hg(lit.)
density	1.625 g/mL at 25 °C(lit.)
vapor pressure	2.25 x 10^-4 mmHg at 35 °C (Hine et al., 1963)
refractive index	1.725 (589.3 nm)
Fp	150 °C
storage temp.	2-8°C
solubility	alcohol: soluble1g in 300ml
form	Crystals or Powder
color	Ochre to orange
Stability:	Stable, but may be shock-sensitive. May explode if heated. Incompatible with oxidizing agents, strong bases, nitric acid, many metals, tin oxides.
Water Solubility	Soluble in water. (0.8 g/L) at 20°C.
Specific Heat Capacity	Cp(crystal):1.1897J/(g·K),at 25℃
Merck	14,3273
BRN	1105828
Henry's Law Constant	4.79(x 10^-7 atm?m³/mol) at 35 °C (approximate - calculated from water solubility and vapor pressure)
Exposure limits	NIOSH REL: TWA 1, IDLH 50; OSHA PEL: TWA 1 ACGIH TLV: TWA 0.15 ppm for all isomers (adopted).
InChI	1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H
InChIKey	FYFDQJRXFWGIBS-UHFFFAOYSA-N
SMILES	[O-][N+](=O)c1ccc(cc1)[N+]([O-])=O
CAS DataBase Reference	100-25-4(CAS DataBase Reference)
EPA Substance Registry System	p-Dinitrobenzene (100-25-4)

Safety Data

Hazard Codes	T+,N
Risk Statements	R26/27/28:Very Toxic by inhalation, in contact with skin and if swallowed . R33:Danger of cumulative effects. R34:Causes burns. R50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment . less more
Safety Statements	S28:After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer) . S36/37:Wear suitable protective clothing and gloves . S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) . S60:This material and/or its container must be disposed of as hazardous waste . S61:Avoid release to the environment. Refer to special instructions safety data sheet . less more
OEB	C
OEL	TWA: 1 mg/m3 [skin]
RIDADR	UN 3443 6.1/PG 2
WGK Germany	3
RTECS	CZ7525000
TSCA	Yes
HazardClass	6.1
PackingGroup	II
HS Code	29042090
Storage Class	6.1A - Combustible acute toxic Cat. 1 and 2 very toxic hazardous materials
Hazard Classifications	Acute Tox. 1 Dermal Acute Tox. 1 Inhalation Acute Tox. 2 Oral Aquatic Acute 1 Aquatic Chronic 1 STOT RE 2
Safety Profile	Suspected carcinogen. Poison by ingestion. Mutation data reported. Mxture with nitric acid is a high explosive. When heated to decomposition it emits toxic fumes of NOx. See also 0and mDINITROBENZENE less more
Hazardous Substances Data	100-25-4(Hazardous Substances Data)
Toxicity	IC50 (24-h) for river bacteria 1.27 mg/L (Yuan and Lang, 1997). less more

Raw materials And Preparation Products

Hazard Information

General Description

Colorless to yellow solid. Sinks and mixes slowly with water.

Reactivity Profile

All three isomers have similar properties and may react vigorously with oxidizing materials. Their reaction with nitric acid (nitration) will lead to a mixture of trinitrobenzenes possessing high-explosive properties [Urbanski, 1967, vol. 3, p. 290]. If heat and reaction conditions of the nitration are not controlled, detonation comparable to TNT may occur [Anon., J. R. Inst. Chem., 1960, 84, p. 451]. Mixture of 1,3-dinitrobenzene with tetranitromethane was found highly explosive [Urbanski, 1964, vol. 1, 592]. 1,2-dinitrobenzene is a severe explosion hazard when shocked or exposed to heat or flame. When heated to decomposition all dinitrobenzens emit toxic fumes of nitrogen oxides [Sax, 9th ed., 1996, p. 1374].

Air & Water Reactions

Slowly mixes with water.

Health Hazard

INHALATION OR INGESTION: Headache, vertigo, nausea, vomiting, diarrhea, fever, rapid weak pulse, decreased blood pressure, cyanosis, exhaustion, hepatomegaly, jaundice, albuminurea, hematuria, visual scotomata, amblyopia and nystagmus. EYES: Irritation. SKIN: Stains skin yellow; if skin contact is prolonged, can be absorbed into blood causing same symptoms as for inhalation.

Chemical Properties

light yellow powder

Physical properties

Clear, colorless to white crystalline solid or monoclinic crystals. Slowly turns yellow on exposure to air.

Uses

1,4-Dinitrobenzene is used in a study to evaluate the ionization mechanism and solvent effect by novel atmospheric pressure photoionization mass spectrometry in negative ion mode for analysis of some compounds. 1,4-Dinitrobenzene can be used in synthesis of dyes and dye intermediates.

Uses

manufacture of dyes, dye intermediates, explosives, plastics.

Definition

ChEBI: A dinitrobenzene carrying nitro groups at positions 1 and 4.

Environmental Fate

Biological. In activated sludge inoculum, following a 20-d adaptation period, no biodegradation was observed (Pitter, 1976).
Photolytic. Low et al. (1991) reported that the nitro-containing compounds (e.g., 2,4- dinitrophenol) undergo degradation by UV light in the presence of titanium dioxide yielding ammonium, carbonate, and nitrate ions. By analogy, 1,4-dinitrobenzene should degrade forming identical ions.
Chemical/Physical. Releases toxic nitrogen oxides when heated to decomposition (Sax and Lewis, 1987). 1,4-Dinitrobenzene will not hydrolyze in water (Kollig, 1993).

Purification Methods

Crystallise 1,4-dinitrobenzene from EtOH or EtOAc. Dry it under vacuum over P2O5. It can be sublimed in a vacuum. [Beilstein 5 IV 741.]

Material Safety Data Sheet(MSDS)

Spectrum Detail

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