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3-Aminothioanisole

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Name

3-Aminothioanisole

EINECS 217-232-5
CAS No. 1783-81-9 Density 1.12 g/cm3
PSA 51.32000 LogP 2.57190
Solubility N/A Melting Point N/A
Formula C7H9NS Boiling Point 292.6 °C at 760 mmHg
Molecular Weight 139.221 Flash Point 113.9 °C
Transport Information UN 2810 6.1/PG 3 Appearance clear dark brown liquid
Safety 26-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 1783-81-9 (3-(METHYLTHIO)ANILINE) Hazard Symbols IrritantXi
Synonyms

Aniline,m-(methylthio)- (7CI,8CI);3-(Methylsulfanyl)aniline;3-(Methylsulfanyl)phenylamine;3-(Methylthio)aniline;3-(Methylthio)benzenamine;3-Methylmercaptoaniline;NSC 66274;m-(Methylthio)aniline;m-Aminophenyl methyl sulfide;m-Aminothioanisole;

Article Data 22

3-Aminothioanisole Consensus Reports

Reported in EPA TSCA Inventory.

3-Aminothioanisole Specification

The IUPAC name of m-Aminophenyl methyl sulfide is 3-methylsulfanylaniline. With the CAS registry number 1783-81-9, it is also named as m-Aminothioanisole. The product's categories are Amines; Miscellaneous. It is clear dark brown liquid which is toxic and flammable. When heated to decomposition it emits toxic vapors of NOx and SOx. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): 1.45; (5)ACD/BCF (pH 5.5): 7.24; (6)ACD/BCF (pH 7.4): 7.44; (7)ACD/KOC (pH 5.5): 142.39; (8)ACD/KOC (pH 7.4): 146.43; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.612; (13)Molar Refractivity: 43 cm3; (14)Molar Volume: 123.7 cm3; (15)Polarizability: 17.05×10-24 cm3; (16)Surface Tension: 47 dyne/cm; (17)Enthalpy of Vaporization: 53.21 kJ/mol; (18)Vapour Pressure: 0.00182 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 139.04557; (21)MonoIsotopic Mass: 139.04557; (22)Topological Polar Surface Area: 51.3; (23)Heavy Atom Count: 9; (24)Complexity: 85.

Uses of m-Aminophenyl methyl sulfide: It is used as pharmaceutical intermediate. It also can react with 2-chloro-nicotinic acid to get 2-(3-methylsulfanyl-phenylamino)-nicotinic acid. The yield is 96%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. 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 gloves and eye/face protection.

People can use the following data to convert to the molecule structure. 
1. SMILES:S(c1cc(N)ccc1)C
2. InChI:InChI=1/C7H9NS/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3
3. InChIKey:KCHLDNLIJVSRPK-UHFFFAOYAE

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
bird - wild LD50 oral 750mg/kg (750mg/kg)   Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983.
quail LD50 oral 750mg/kg (750mg/kg)   Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983.

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