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Cas Database |
| Name |
2-Cyano-6-hydroxybenzothiazole |
EINECS | N/A |
| CAS No. | 939-69-5 | Density | 1.53 g/cm3 |
| PSA | 85.15000 | LogP | 1.87358 |
| Solubility | N/A | Melting Point |
211-213°C |
| Formula | C8H4N2OS | Boiling Point | 374.657 °C at 760 mmHg |
| Molecular Weight | 176.199 | Flash Point | 180.387 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 26-36/37 | Risk Codes | 22-36 |
| Molecular Structure |
|
Hazard Symbols | Xn |
| Synonyms |
6-Hydroxy-2-cyanobenzothiazole;6-hydroxybenzo[d]thiazole-2-carbonitrile;6-Hydroxy-2-Benzothiazolecarbonitrile;6-hydroxy-benzothiazole-2-carbonitrile; |
Article Data | 29 |
2-Cyano-6-hydroxybenzothiazole Synthetic route
| Conditions | Yield |
|---|---|
| With pyridine hydrochloride at 200℃; | 99% |
| In methanol; hexane; ethyl acetate | 95% |
| With pyridine hydrochloride In sulfolane at 180℃; Sealed tube; Inert atmosphere; | 93% |
- 939-69-5
2-cyano-6-hydroxybenzothiazole
| Conditions | Yield |
|---|---|
| Stage #1: potassium cyanide With dibenzo-18-crown-6; copper(II) tetrafluroborate hexahydrate; copper(l) cyanide In acetonitrile for 0.25h; Sandmeyer Reaction; Stage #2: With N,N,N,N,-tetramethylethylenediamine In acetonitrile at 25℃; for 0.5h; Sandmeyer Reaction; Stage #3: diazonium tetrafluoroborate salt of 2-amino-6-hydroxybenzothiazole In acetonitrile at 25℃; for 1h; Catalytic behavior; Mechanism; Reagent/catalyst; Time; Sandmeyer Reaction; Sealed tube; Inert atmosphere; | 90% |
- 1198094-60-8
6-allyloxybenzothiazole-2-carbonitrile
- 939-69-5
2-cyano-6-hydroxybenzothiazole
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 20℃; for 24h; Inert atmosphere; | 83% |
- 75318-49-9
N-(4-chloro-5H-1,2,3-dithiazol-5-ylidene)-4-methoxyaniline
A
- 939-69-5
2-cyano-6-hydroxybenzothiazole
B
- 943-03-3
2-cyano-6-methoxybenzothiazole
| Conditions | Yield |
|---|---|
| With pyridine hydrochloride In sulfolane at 180℃; for 1h; | A 61% B 20% |
- 104-94-9
4-methoxy-aniline
- 75318-43-3
4,5-dichloro-1,2,3-dithiazolium chloride
A
- 939-69-5
2-cyano-6-hydroxybenzothiazole
B
- 943-03-3
2-cyano-6-methoxybenzothiazole
| Conditions | Yield |
|---|---|
| Stage #1: 4-methoxy-aniline; 4,5-dichloro-1,2,3-dithiazolium chloride In sulfolane at 40 - 180℃; for 3.33333h; Sealed tube; Inert atmosphere; Stage #2: With pyridine hydrochloride In sulfolane at 180℃; for 1h; Sealed tube; Inert atmosphere; | A 51% B 21% |
| Conditions | Yield |
|---|---|
| With trimethylsilyl iodide In diethyl ether; chloroform; dimethyl sulfoxide | 42% |
- 91634-13-8
6-ethoxy-benzothiazole-2-carbonitrile
- 939-69-5
2-cyano-6-hydroxybenzothiazole
| Conditions | Yield |
|---|---|
| With pyridine hydrochloride at 185 - 195℃; for 2h; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 1.) AcOH, aq. H2SO4, aq. NaNO2, 2.) NaHCO3 / 1.) 1 h, 2.) water, 30 min 2: 81 percent / pyridinium chloride / 0.75 h / 200 °C View Scheme | |
| Multi-step reaction with 2 steps 1: sodium nitrite / copper(I) chloride / hydrogenchloride; methanol; formic acid; (2S)-N-methyl-1-phenylpropan-2-amine hydrate; water; acetic acid; ethyl acetate 2: trimethylsilyl iodide / diethyl ether; chloroform; dimethyl sulfoxide View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: dimethylsulfoxide / 2.5 h / 125 °C 2: Py*HCl / 2 h / 185 - 195 °C View Scheme |
- 18522-99-1
ethyl 4'-methoxyoxanilate
- 939-69-5
2-cyano-6-hydroxybenzothiazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: (i) P2S5, xylene, (ii) K3, aq. NaOH 2: HCl 3: NH3 / methanol 4: POCl3 5: Py*HCl / 200 °C View Scheme | |
| Multi-step reaction with 5 steps 1: (i) P2S5, xylene, (ii) K3, aq. NaOH 2: methanol; diethyl ether 3: NH3 / methanol 4: POCl3 5: Py*HCl / 200 °C View Scheme |
2-Cyano-6-hydroxybenzothiazole Chemical Properties
Molecular Structure of 2-Cyano-6-hydroxybenzothiazole (CAS NO.939-69-5):
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Empirical Formula: C8H4N2OS
Molecular Weight: 176.1952
H bond acceptors: 3
H bond donors: 1
Freely Rotating Bonds: 1
Polar Surface Area: 85.15 Å2
Molar Refractivity: 46.346 cm3
Molar Volume: 114.427 cm3
Surface Tension: 91.151 dyne/cm
Density: 1.54 g/cm3
Flash Point: 180.387 °C
Enthalpy of Vaporization: 64.648 kJ/mol
Boiling Point: 374.657 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C
Index of Refraction: 1.744
Product Categories: Benzothiazole; Sulphur Derivatives
SMILES: N#Cc1nc2ccc(O)cc2s1
InChI: InChI=1/C8H4N2OS/c9-4-8-10-6-2-1-5(11)3-7(6)12-8/h1-3,11H
2-Cyano-6-hydroxybenzothiazole Specification
2-Cyano-6-hydroxybenzothiazole , with CAS number of 939-69-5, can be called 6-Hydroxy-1,3-benzothiazole-2-carbonitrile ; 2-benzothiazolecarbonitrile, 6-hydroxy- ; 6-hydroxybenzo[d]thiazole-2-carbonitrile ; 6-Hydroxy-2-cyanobenzothiazole ; 6-Hydroxy-2-Benzothiazolecarbonitrile ; 6-hydroxy-benzothiazole-2-carbonitrile .
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