2,7-Diaminobenzothiazole supplier

Name
Benzothiazole, 2,7-diamino- (6CI)
EINECS
CAS No. 100958-73-4
Article Data2
CAS DataBase
Density 1.49 g/cm³
Solubility
Melting Point
Formula C₇H₇N₃S
Boiling Point 404.4 °C at 760 mmHg
Molecular Weight 165.219
Flash Point 198.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzothiazole,2,7-diamino- (6CI);
PSA 93.90000
LogP 1.97200

Synthetic route

: 6285-57-0
2-amino-6-nitrobenzothiazole

: 100958-73-4
benzo[d]thiazole-2,7-diamine

Conditions

Conditions	Yield
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

Conditions	Yield
With hydrogenchloride; tin(ll) chloride

: 709-72-8
3-nitrophenylthiourea

: 100958-73-4
benzo[d]thiazole-2,7-diamine

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Product Name

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

Synthetic route

2,7-Diaminobenzothiazole Specification

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