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CAS No.: | 100958-73-4 |
---|---|
Name: | Benzothiazole, 2,7-diamino- (6CI) |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C7H7N3S |
Molecular Weight: | 165.219 |
Synonyms: | Benzothiazole,2,7-diamino- (6CI); |
Density: | 1.49 g/cm3 |
Boiling Point: | 404.4 °C at 760 mmHg |
Flash Point: | 198.4 °C |
PSA: | 93.90000 |
LogP: | 1.97200 |
2-amino-6-nitrobenzothiazole
benzo[d]thiazole-2,7-diamine
Conditions | Yield |
---|---|
With iron; acetic acid In ethanol for 3h; Inert atmosphere; Reflux; | 66% |
7-nitrobenzo[d]thiazol-2-amine
benzo[d]thiazole-2,7-diamine
Conditions | Yield |
---|---|
With hydrogenchloride; tin(ll) chloride |
3-nitrophenylthiourea
benzo[d]thiazole-2,7-diamine
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: bromine; chlorobenzene 2: SnCl2; aqueous HCl View Scheme |
3-nitroaniline hydrochloride
benzo[d]thiazole-2,7-diamine
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: chlorobenzene 2: bromine; chlorobenzene 3: SnCl2; aqueous HCl View Scheme |
benzo[d]thiazole-2,7-diamine
phenyl isothiocyanate
Conditions | Yield |
---|---|
In 1-methyl-pyrrolidin-2-one at 50℃; for 3h; Inert atmosphere; | 65% |
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The 2,7-Diaminobenzothiazole, its cas register number is 100958-73-4. It also can be called as 2,7-Benzothiazolediamine and the Systematic name about this chemical is 1,3-benzothiazole-2,6-diamine. It belongs to the benzothiazole.
Physical properties about 2,7-Diaminobenzothiazole are: (1)ACD/LogP: 0.61; (2)ACD/LogD (pH 5.5): 0.5; (3)ACD/LogD (pH 7.4): 0.61; (4)ACD/BCF (pH 5.5): 1.32; (5)ACD/BCF (pH 7.4): 1.71; (6)ACD/KOC (pH 5.5): 39.42; (7)ACD/KOC (pH 7.4): 50.95; (8)#H bond acceptors: 3; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 47.61Å2; (12)Index of Refraction: 1.838; (13)Molar Refractivity: 49.04 cm3; (14)Molar Volume: 110.8 cm3; (15)Polarizability: 19.44x10-24cm3; (16)Surface Tension: 88.7 dyne/cm; (17)Enthalpy of Vaporization: 65.58 kJ/mol; (18)Vapour Pressure: 9.49E-07 mmHg at 25°C
You can still convert the following datas into molecular structure:
(1)SMILES: n1c2ccc(cc2sc1N)N
(2)InChI: InChI=1/C7H7N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,8H2,(H2,9,10)
(3)InChIKey: HYBCFWFWKXJYFT-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C7H7N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,8H2,(H2,9,10)
(5)Std. InChIKey: HYBCFWFWKXJYFT-UHFFFAOYSA-N