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2,7-Diaminobenzothiazole

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Name

2,7-Diaminobenzothiazole

EINECS N/A
CAS No. 100958-73-4 Density 1.49 g/cm3
PSA 93.90000 LogP 1.97200
Solubility N/A Melting Point N/A
Formula C7H7N3S Boiling Point 404.4 °C at 760 mmHg
Molecular Weight 165.219 Flash Point 198.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 100958-73-4 (Benzothiazole, 2,7-diamino- (6CI)) Hazard Symbols N/A
Synonyms

Benzothiazole,2,7-diamino- (6CI);

Article Data 2

2,7-Diaminobenzothiazole Synthetic route

6285-57-0

2-amino-6-nitrobenzothiazole

100958-73-4

benzo[d]thiazole-2,7-diamine

Conditions
ConditionsYield
With iron; acetic acid In ethanol for 3h; Inert atmosphere; Reflux;66%
89793-81-7

7-nitrobenzo[d]thiazol-2-amine

100958-73-4

benzo[d]thiazole-2,7-diamine

Conditions
ConditionsYield
With hydrogenchloride; tin(ll) chloride
709-72-8

3-nitrophenylthiourea

100958-73-4

benzo[d]thiazole-2,7-diamine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: bromine; chlorobenzene
2: SnCl2; aqueous HCl
View Scheme
33240-96-9

3-nitroaniline hydrochloride

100958-73-4

benzo[d]thiazole-2,7-diamine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: chlorobenzene
2: bromine; chlorobenzene
3: SnCl2; aqueous HCl
View Scheme
100958-73-4

benzo[d]thiazole-2,7-diamine

103-72-0

phenyl isothiocyanate

1-(2-aminobenzo[d]thiazol-7-yl)-3-phenylthiourea

Conditions
ConditionsYield
In 1-methyl-pyrrolidin-2-one at 50℃; for 3h; Inert atmosphere;65%

2,7-Diaminobenzothiazole Specification

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

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