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| CAS No.: | 86-30-6 |
|---|---|
| Name: | N-Nitrosodiphenylamine |
| Article Data: | 80 |
| Molecular Structure: | |
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|
|
| Formula: | C12H10N2O |
| Molecular Weight: | 198.224 |
| Synonyms: | Difenylnitrosamin;N-Nitroso-N-phenylbenzenamine;N-Nitrosodiphenylamine;Benzenamine, N-nitroso-N-phenyl-;Diphenylamine, N-nitroso-;Nitrosodiphenylamine; |
| EINECS: | 201-663-0 |
| Density: | 1.092 g/cm3 |
| Melting Point: | 65-66 °C |
| Boiling Point: | 346.527 °C at 760 mmHg |
| Flash Point: | 163.374 °C |
| Solubility: | Insoluble in water, soluble in acetone, hot benzene, hot ethanol, ethyl acetate, dichloromethane, carbon tetrachloride, carbon disulfide, N, N-dimethylformamide and diethyl ether |
| Appearance: | orange to brown solid |
| Hazard Symbols: |
 Xn, T, F
|
| Risk Codes: | 22-39/23/24/25-11 |
| Safety: | 22-36/37-53-45-16-7 |
| Transport Information: | UN 1230 3/PG 2 |
| PSA: | 32.67000 |
| LogP: | 3.50610 |
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Consensus Reports
IARC Cancer Review: Group 3 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 , 1987,p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 27 , 1982,p. 213.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . NCI Carcinogenesis Bioassay (feed); Clear Evidence: rat NCITR* National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-164 ,1979. ; No Evidence: mouse NCITR* National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-164 ,1979. . Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program. Community Right-To-Know List.
Analytical Methods
For occupational chemical analysis use OSHA: #23.
Specification
The N-Nitrosodiphenylamine, with the CAS registry number 86-30-6, is also known as N-Nitrosodiphenylamine. It belongs to the product categories of Intermediates of Dyes and Pigments; Organics. Its EINECS number is 201-663-0. This chemical's molecular formula is C12H10N2O and molecular weight is 198.22. What's more, its systematic name is N-Nitroso-N-phenylaniline. Its classification codes are: (1)Carcinogens; (2)Mutation data; (3)Noxae; (4)Skin / Eye Irritant; (5)Tumor data. This chemical should be sealed and stored in a ventilated and cool place. Moreover, it should be protected from fire and sunburn. It is used as scorch retarder and vulcanization retarder in rubber processing industry. It is also used as insecticide and disinfectants.
Physical properties of N-Nitrosodiphenylamine are: (1)ACD/LogP: 3.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.13; (4)ACD/LogD (pH 7.4): 3.13; (5)ACD/BCF (pH 5.5): 140.86; (6)ACD/BCF (pH 7.4): 140.86; (7)ACD/KOC (pH 5.5): 1201.49; (8)ACD/KOC (pH 7.4): 1201.49; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 32.67 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 60.612 cm3; (15)Molar Volume: 181.53 cm3; (16)Polarizability: 24.028×10-24cm3; (17)Surface Tension: 44.03 dyne/cm; (18)Density: 1.092 g/cm3; (19)Flash Point: 163.374 °C; (20)Enthalpy of Vaporization: 59.071 kJ/mol; (21)Boiling Point: 346.527 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by diphenylamine at the temperature of 20 °C. This reaction will need reagents NaNO2, WCl6, wet SiO2 and solvent CH2Cl2 with the reaction time of 1 hour. The yield is about 98%.
Uses of N-Nitrosodiphenylamine: it can be used to produce N,N-diphenyl-hydrazine at the ambient temperature. It will need reagent Ti(II)reagent(A) and solvent diethyl ether with the reaction time of 30 min. The yield is about 96%.
When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable, so you should keep it away from sources of ignition - No smoking. It is toxic as it has a danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed. This substance is harmful if swallowed, and you should keep the container tightly closed. You should not breathe dust. It must be avoided exposure, and you need to obtain special instructions before use. When using it, you need to wear suitable protective clothing and gloves. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: O=NN(c1ccccc1)c2ccccc2
(2)Std. InChI: InChI=1S/C12H10N2O/c15-13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
(3)Std. InChIKey: UBUCNCOMADRQHX-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1gm/kg (1000mg/kg) | Progress in Mutation Research. Vol. 1, Pg. 682, 1981. | |
| mouse | LD50 | oral | 1860mg/kg (1860mg/kg) | LUNGS, THORAX, OR RESPIRATION: CYANOSIS | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(1), Pg. 18, 1980. |
| rabbit | LD50 | skin | > 7940mg/kg (7940mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: FOOD INTAKE (ANIMAL) | Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 64, 1990. |
| rat | LD50 | oral | 1825mg/kg (1825mg/kg) | LUNGS, THORAX, OR RESPIRATION: CYANOSIS | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(1), Pg. 18, 1980. |
| rat | LD50 | unreported | 3gm/kg (3000mg/kg) | Gann Monograph on Cancer Research. Vol. 17, Pg. 107, 1975. |