CAS No.99-65-0,1,3-Dinitrobenzene Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	99-65-0
Name:	1,3-Dinitrobenzene
Article Data:	242

Formula:	C₆H₄N₂O₄
Molecular Weight:	168.109
Synonyms:	Benzene,m-dinitro- (8CI);Dwunitrobenzen [Polish];Meta-dinitrobenzene;NSC 7189;m-Dinitrobenzene;meta-Dinitrobenzene;HSDB 4017;AI3-02913;
EINECS:	202-776-8
Density:	1.486 g/cm³
Melting Point:	86 °C
Boiling Point:	301.5 °C at 760 mmHg
Flash Point:	136.9 °C
Solubility:	water: 500 mg/L (20 oC)
Appearance:	orange to yellow crystalline powder
Hazard Symbols:	T+,N
Risk Codes:	26/27/28-33-50/53
Safety:	26-36/37-45-60-61
Transport Information:	UN 3443 6.1/PG 2
PSA:	91.64000
LogP:	2.54940

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Consensus Reports

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

Standards and Recommendations

OSHA PEL: TWA 1 mg/m³ (skin)
ACGIH TLV: TWA 0.15 ppm (skin)
DFG MAK: Confirmed Animal Carcinogen with Unknown Relevance to Humans
DOT Classification: 6.1; Label: Poison

Specification

The m-Dinitrobenzene, with the CAS registry number 99-65-0 and EINECS registry number 202-776-8, has the systematic name and IUPAC name of 1,3-dinitrobenzene. And the molecular formula of this chemical is C₆H₄N₂O₄. It is a kind of orange to yellow crystalline powder, and should be stored at 2-8°C.

The physical properties of m-Dinitrobenzene are as following: (1)ACD/LogP: 1.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.62; (4)ACD/LogD (pH 7.4): 1.62 ; (5)#H bond acceptors: 6; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 91.64 Å²; (9)Index of Refraction: 1.612; (10)Molar Refractivity: 39.34 cm³; (11)Molar Volume: 113.1 cm³; (12)Polarizability: 15.59×10^-24cm³; (13)Surface Tension: 62.6 dyne/cm; (14)Density: 1.486 g/cm³; (15)Flash Point: 136.9 °C; (16)Enthalpy of Vaporization: 52 kJ/mol; (17)Boiling Point: 301.5 °C at 760 mmHg; (18)Vapour Pressure: 0.00188 mmHg at 25°C.

Preparation of m-Dinitrobenzene: It can be prepared by the nitration of Nitrobenzene with mixed acid. And the percentage of result is: m-Dinitrobenzene 88%, o-Dinitrobenzene 10%, and p-Dinitrobenzene 2%. And the desired product can be obtained by isomer separation.

m-Dinitrobenzene can be prepared by the nitration of Nitrobenzene with mixed acid

Uses of m-Dinitrobenzene: It is used in the organic synthesis and the manufacture of explosive. It is also used as dye intermediate in dyeing industry, and inhibitive substance in polyreaction. What's more, it is used as chromogenic reagent in thin-layer chromatography (TLC).

You should be cautious while dealing with this chemical. It has danger of cumulative effects, and very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. It is also very toxic by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible); This material and/or its container must be disposed of as hazardous waste; Avoid release to the environment. Refer to special instructions safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
(2)InChI: InChI=1/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H
(3)InChIKey: WDCYWAQPCXBPJA-UHFFFAOYAZ

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
bird - wild	LD50	oral	42mg/kg (42mg/kg)		Toxicology and Applied Pharmacology. Vol. 21, Pg. 315, 1972.
cat	LDLo	oral	27mg/kg (27mg/kg)	BEHAVIORAL: COMA LUNGS, THORAX, OR RESPIRATION: CYANOSIS BLOOD: OTHER HEMOLYSIS WITH OR WITHOUT ANEMIA	Lancet. Vol. 2, Pg. 582, 1901.
dog	LD50	intravenous	10mg/kg (10mg/kg)	PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN	National Technical Information Service. Vol. AD-A066-307,
dog	LDLo	oral	600mg/kg (600mg/kg)		National Technical Information Service. Vol. AD-A066-307,
human	LDLo	oral	28mg/kg (28mg/kg)		"Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 226, 1969.
man	TDLo	skin	4mg/kg/2D-I (4mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Lancet. Vol. 2, Pg. 582, 1901.
mouse	LD50	oral	74700ug/kg (74.7mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 168, 1992.
mouse	LDLo	intraperitoneal	200mg/kg (200mg/kg)		Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 48, Pg. 419, 1959.
rabbit	LD50	skin	1900mg/kg (1900mg/kg)		Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 168, 1992.
rabbit	LDLo	oral	400mg/kg (400mg/kg)		National Technical Information Service. Vol. AD-A066-307,
rat	LD50	intraperitoneal	28mg/kg (28mg/kg)		Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 207, Pg. 446, 1949.
rat	LD50	oral	59500ug/kg (59.5mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 168, 1992.