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