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| CAS No.: | 99-09-2 |
|---|---|
| Name: | 3-Nitroaniline |
| Molecular Structure: | |
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|
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| Formula: | C6H6N2O2 |
| Molecular Weight: | 138.126 |
| Synonyms: | 3-Nitrophenylamine;1-Amino-3-nitrobenzene;3-Nitrobenzenamine;Daito Orange Base R;Diazo Fast Orange R;Fast Orange Base R;Fast Orange MM Base;Naphtoelan Orange R Base;m-Nitrophenylamine; |
| EINECS: | 202-729-1 |
| Density: | 1.333 g/cm3 |
| Melting Point: | 111-114 °C(lit.) |
| Boiling Point: | 307 °C at 760 mmHg |
| Flash Point: | 139.5 °C |
| Solubility: | Insoluble in water |
| Appearance: | ochre-yellow to orange crystalline powder |
| Hazard Symbols: |
 T
|
| Risk Codes: | 23/24/25-33-52/53 |
| Safety: | 28-36/37-45-61-28A |
| Transport Information: | UN 1661 6.1/PG 2 |
| PSA: | 71.84000 |
| LogP: | 2.28140 |
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Consensus Reports
Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.
Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
Specification
The 3-Nitroaniline, with the CAS registry number 99-09-2 and EINECS registry number 202-729-1, is also called m-nitroaniline. It is a kind of ochre-yellow to orange crystalline powder, and insoluble in water. It is stable in neutral, acidic or alkaline solutions. The molecular formula of the chemical is C6H6N2O2.
The physical properties of 3-Nitroaniline are as following: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): 1.37; (5)ACD/BCF (pH 5.5): 6.47; (6)ACD/BCF (pH 7.4): 6.47; (7)ACD/KOC (pH 5.5): 132.4; (8)ACD/KOC (pH 7.4): 132.52; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 49.06 Å2; (13)Index of Refraction: 1.634; (14)Molar Refractivity: 37.03 cm3; (15)Molar Volume: 103.5 cm3; (16)Polarizability: 14.68×10-24cm3; (17)Surface Tension: 60.3 dyne/cm; (18)Density: 1.333 g/cm3; (19)Flash Point: 139.5 °C; (20)Enthalpy of Vaporization: 54.76 kJ/mol; (21)Boiling Point: 307 °C at 760 mmHg; (22)Vapour Pressure: 0.000745 mmHg at 25°C.
Preparation of 3-Nitroaniline: Nitrify the nitrobenzene with mixed acid, and gives m-dinitrobenzene. Then add sulfurous acid, the resulting is 3-Nitroaniline.
C6H5NO2+HNO3→C6H4N2O4+H2O
C6H4N2O4+Na2S2+H2O→C6H6N2O2+Na2S2O3
Uses of 3-Nitroaniline: It is used as a raw material for dyes. It is also used as a chemical intermediate for azo coupling component 17 and the dyes disperse yellow 5 and acid blue 29.
You should be cautious while dealing with this chemical. It is toxic by inhalation, in contact with skin and if swallowed, and has danger of cumulative effects. It is also harmful to aquatic organisms, and may cause long-term adverse effects in the aquatic environment. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of accident or if you feel unwell, seek medical advice immediately (show label where possible); Avoid release to the environment. Refer to special instructions safety data sheet; After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer).
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cccc(N)c1
(2)InChI: InChI=1/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2
(3)InChIKey: XJCVRTZCHMZPBD-UHFFFAOYAY
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LDLo | intraperitoneal | 70mg/kg (70mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Journal of Industrial Hygiene. Vol. 2, Pg. 247, 1920. |
| guinea pig | LD50 | oral | 450mg/kg (450mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Voprosy Kommunal'noi Gigieny. Problems of Communal Hygiene. Vol. 6, Pg. 89, 1966. |
| mouse | LD50 | oral | 308mg/kg (308mg/kg) | Aerospace Medical Research Laboratory Report. Vol. TR-72-62, Pg. 1972, | |
| quail | LD50 | oral | 562mg/kg (562mg/kg) | Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983. | |
| rat | LD50 | oral | 535mg/kg (535mg/kg) | Aerospace Medical Research Laboratory Report. Vol. TR-72-62, Pg. 1972, |