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| CAS No.: | 767-64-6 |
|---|---|
| Name: | 4-Aminobenzo-2,1,3-thiadiazole |
| Article Data: | 24 |
| Molecular Structure: | |
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| Formula: | C6H5N3S |
| Molecular Weight: | 151.192 |
| 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; |
| EINECS: | 212-186-2 |
| Density: | 1.485 g/cm3 |
| Melting Point: | 67-69 °C(lit.) |
| Boiling Point: | 303 °C at 760 mmHg |
| Flash Point: | 137.1 °C |
| Solubility: | Insoluble in water. |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 22-26-36/37/39 |
| PSA: | 80.04000 |
| LogP: | 1.85470 |
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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, |