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1,3-Dinitrobenzene

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1,3-Dinitrobenzene

EINECS 202-776-8
CAS No. 99-65-0 Density 1.486 g/cm3
PSA 91.64000 LogP 2.54940
Solubility water: 500 mg/L (20 oC) Melting Point 86 °C
Formula C6H4N2O4 Boiling Point 301.5 °C at 760 mmHg
Molecular Weight 168.109 Flash Point 136.9 °C
Transport Information UN 3443 6.1/PG 2 Appearance orange to yellow crystalline powder
Safety 26-36/37-45-60-61 Risk Codes 26/27/28-33-50/53
Molecular Structure Molecular Structure of 99-65-0 (1,3-Dinitrobenzene) Hazard Symbols VeryT+,DangerousN
Synonyms

Benzene,m-dinitro- (8CI);Dwunitrobenzen [Polish];Meta-dinitrobenzene;NSC 7189;m-Dinitrobenzene;meta-Dinitrobenzene;HSDB 4017;AI3-02913;

Article Data 242

1,3-Dinitrobenzene Consensus Reports

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

1,3-Dinitrobenzene 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

1,3-Dinitrobenzene 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.

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