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4-Aminobenzo-2,1,3-thiadiazole

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Name

4-Aminobenzo-2,1,3-thiadiazole

EINECS 212-186-2
CAS No. 767-64-6 Density 1.485 g/cm3
PSA 80.04000 LogP 1.85470
Solubility Insoluble in water. Melting Point 67-69 °C(lit.)
Formula C6H5N3S Boiling Point 303 °C at 760 mmHg
Molecular Weight 151.192 Flash Point 137.1 °C
Transport Information N/A Appearance white to light yellow crystal powder
Safety 22-26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 767-64-6 (4-Aminobenzo-2,1,3-thiadiazole) Hazard Symbols IrritantXi
Synonyms

2,1,3-Benzothiadiazole,4-amino- (6CI,7CI,8CI);(Benzo[2,1,3]thiadiazol-4-yl)amine;4-Amino-2,1,3-benzothiadiazole;Benzo[c][1,2,5]thiadiazol-4-amine;NSC 73013;

Article Data 24

4-Aminobenzo-2,1,3-thiadiazole Specification

The 2,1,3-Benzothiadiazol-4-amine, with the CAS registry number 767-64-6 and EINECS registry number 212-186-2, is also called 4-Amino-2,1,3-benzothiadiazole. It belongs to the category of Sulphur Derivatives. And the molecular formula of the chemical is C6H5N3S.

The characteristics of 2,1,3-Benzothiadiazol-4-amine are as followings: (1)ACD/LogP: 0.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.7; (4)ACD/LogD (pH 7.4): 0.7; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 57.11; (8)ACD/KOC (pH 7.4): 57.11; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 57.26 Å2; (13)Index of Refraction: 1.785; (14)Molar Refractivity: 42.89 cm3; (15)Molar Volume: 101.7 cm3; (16)Polarizability: 17×10-24cm3; (17)Surface Tension: 84.3 dyne/cm; (18)Density: 1.485 g/cm3; (19)Flash Point: 137.1 °C; (20)Enthalpy of Vaporization: 54.33 kJ/mol; (21)Boiling Point: 303 °C at 760 mmHg; (22)Vapour Pressure: 0.000955 mmHg at 25°C.

Uses of 2,1,3-Benzothiadiazol-4-amine: It can react with dichloromethyl-dimethyl-amine to produce 4-(N,N-dimethylaminomethyleneamino)-2,1,3-benzothiadiazole hydrochloride. This reaction will need reagent 1,2-dimethoxy-ethane. The reaction time is 24 hours with ambient temperature, and the yield is about 94%.   



You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n1snc2c(cccc12)N
(2)InChI: InChI=1/C6H5N3S/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2
(3)InChIKey: DRLGIZIAMHIQHL-UHFFFAOYAU

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 200mg/kg (200mg/kg)   Pharmaceutical Chemistry Journal Vol. 12, Pg. 1277, 1978.
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03368,

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