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| CAS No.: | 95-74-9 |
|---|---|
| Name: | 3-Chloro-4-methylaniline |
| Article Data: | 35 |
| Molecular Structure: | |
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|
|
| Formula: | C7H8ClN |
| Molecular Weight: | 141.6 |
| Synonyms: | p-Toluidine,3-chloro- (8CI);1-Amino-3-chloro-4-methylbenzene;3-Chloro-4-methylbenzenamine;4-Amino-2-chlorotoluene;4-Methyl-3-chloroaniline;Benzenamine,3-chloro-4-methyl-; |
| EINECS: | 202-446-3 |
| Density: | 1.18 g/cm3 |
| Melting Point: | 25 °C |
| Boiling Point: | 243.1 °C at 760 mmHg |
| Flash Point: | 100.8 °C |
| Solubility: | 1 g/L (20 °C) in water |
| Appearance: | yellow to brown liquid |
| Hazard Symbols: |
 T, N, Xn
|
| Risk Codes: | 24/25-36/38-43-50/53-36/37/38-22 |
| Safety: | 36/37/39-45-61-60-36/37-26 |
| Transport Information: | UN 2239 6.1/PG 3 |
| PSA: | 26.02000 |
| LogP: | 2.81180 |
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Consensus Reports
Reported in EPA TSCA Inventory. NCI Carcinogenogenesis Bioassay (Feed); Results Negative: Mouse, Rat NCITR* National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-145 ,1978.
Standards and Recommendations
DOT Classification: 6.1; Label: KEEP AWAY FROM FOOD
Specification
The IUPAC name of 3-Chloro-p-toluidine is 3-chloro-4-methylaniline. With the CAS registry number 95-74-9, it is also named as 1-Amino-3-chloro-4-methylbenzene; Benzenamine, 3-chloro-4-methyl-. This chemical is brown solid with a mild odor. It may be sensitive to prolonged exposure to air and light. And it also is incompatible with acids, acid chlorides, acid anhydrides, chloroformates and reducing agents.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.26; (4)ACD/LogD (pH 7.4): 2.27; (5)ACD/BCF (pH 5.5): 30.59; (6)ACD/BCF (pH 7.4): 31.49; (7)ACD/KOC (pH 5.5): 399.38; (8)ACD/KOC (pH 7.4): 411.07; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.585; (13)Molar Refractivity: 40.2 cm3; (14)Molar Volume: 119.9 cm3; (15)Polarizability: 15.94×10-24 cm3; (16)Surface Tension: 42.7 dyne/cm; (17)Enthalpy of Vaporization: 48.01 kJ/mol; (18)Vapour Pressure: 0.0327 mmHg at 25°C; (19)Exact Mass: 141.034527; (20)MonoIsotopic Mass: 141.034527; (21)Topological Polar Surface Area: 26; (22)Heavy Atom Count: 9.
The 3-Chloro-p-toluidine is used in the manufacture of organic pigment intermediates, organic synthesis intermediates, herbicides and pharmaceutical intermediates, etc. For example: It can heat with ethoxymethylene-malonic acid diethyl ester to get (3-chloro-4-methyl-anilinomethylene)-malonic acid diethyl ester. The reaction time is 1 hours. The yield is 95%.
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When you are using this chemical, please be cautious about it as the following. It is toxic by inhalation, in contact with skin and if swallowed. And it is irritating to eyes, respiratory system and skin. In addition, it is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) This material and its container must be disposed of as hazardous waste.
People can use the following data to convert to the molecule structure.
1.SMILES: Clc1cc(N)ccc1C;
2.InChI: InChI=1/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3;
3.InChIKey: RQKFYFNZSHWXAW-UHFFFAOYAO.
The following is the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| bird - wild | LD50 | oral | 2400ug/kg (2.4mg/kg) | Toxicology and Applied Pharmacology. Vol. 21, Pg. 315, 1972. | |
| mouse | LD50 | oral | 316mg/kg (316mg/kg) | Progress Report for Contract No. NIH-NCI-E-C-72-3252, Submitted to the National Cancer Institute by Litton Bionetics, Inc. Vol. NCI-E-C-72-3252, Pg. 1973, | |
| pigeon | LD50 | oral | 13mg/kg (13mg/kg) | Toxicology and Applied Pharmacology. Vol. 21, Pg. 315, 1972. | |
| quail | LD50 | oral | 1mg/kg (1mg/kg) | Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983. | |
| rat | LD50 | intraperitoneal | 325mg/kg (325mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: DYSPNEA LUNGS, THORAX, OR RESPIRATION: CYANOSIS | Toxicology and Applied Pharmacology. Vol. 18, Pg. 517, 1971. |
| rat | LD50 | intravenous | 48mg/kg (48mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: CYANOSIS LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Toxicology and Applied Pharmacology. Vol. 18, Pg. 517, 1971. |
| rat | LD50 | oral | 1500mg/kg (1500mg/kg) | Toxicology and Applied Pharmacology. Vol. 21, Pg. 315, 1972. |