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99-09-2

Basic Information
CAS No.: 99-09-2
Name: 3-Nitroaniline
Article Data: 266
Molecular Structure:
Molecular Structure of 99-09-2 (3-Nitroaniline)
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: ToxicT
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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  • 3-Nitroaniline

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    3-Nitroaniline

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    Ansciep Chemical is a professional enterprise manufacturing and distributing fine chemicals and speciality chemicals. We have been dedicated to heterocycle compounds and phenyl rings for tens of years. This is our mature product for export. Our quali

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  • Benzenamine, 3-nitro-

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    Benzenamine, 3-nitro-

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  • 99-09-2

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    99-09-2

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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,