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| CAS No.: | 7133-90-6 |
|---|---|
| Name: | 2-HYDROXY-THIOBENZAMIDE |
| Article Data: | 21 |
| Molecular Structure: | |
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|
|
| Formula: | C7H7NOS |
| Molecular Weight: | 153.205 |
| Synonyms: | Salicylamide,thio- (6CI,7CI,8CI);2-Hydroxybenzothiamide;2-Hydroxythiobenzamide;Salicylthioamide;Thiosalicylamide;2-hydroxybenzenecarbothioamide;Benzenecarbothioamide, 2-hydroxy-;2-(aminothioxomethyl)phenol; |
| Density: | 1.339 g/cm3 |
| Melting Point: | 119 °C |
| Boiling Point: | 300.009 °C at 760 mmHg |
| Flash Point: | 135.241 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 78.34000 |
| LogP: | 1.72670 |
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- 71825-51-92-methyl-2-(4-nitrophenyl)propanenitrile
| Conditions | Yield |
|---|---|
| With O,S-diethyl-dithiophosphoric acid In water at 80℃; for 6h; | 80% |
| With O,O-Diethyl hydrogen phosphorodithioate In methanol at 80℃; for 12h; | 55% |
| With hydrogen sulfide; triethylamine In pyridine |
- 611-20-1
salicylonitrile
- 298-06-6
O,O-Diethyl hydrogen phosphorodithioate
- 7133-90-6
2-hydroxythiobenzamide
| Conditions | Yield |
|---|---|
| In water at 80℃; for 6h; | 80% |
| Conditions | Yield |
|---|---|
| In water | 57% |
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In water | 55% |
| Conditions | Yield |
|---|---|
| With Lawessons reagent In tetrahydrofuran at 55℃; for 4h; Inert atmosphere; | 50% |
| With Lawessons reagent In tetrahydrofuran | 29% |
| With tetraphosphorus decasulfide |
- 107-15-3
ethylenediamine
- 63963-47-3
6,6'-(1,2,4-Dithiazolidin-3,5-yliden)-bis-2,4-cyclohexadien-1-on
A
- 1565-39-5
2-(2-imidazolinyl)phenol
B
- 7133-90-6
2-hydroxythiobenzamide
| Conditions | Yield |
|---|---|
| Yields of byproduct given; | A n/a B 15% |
| Yield given. Yields of byproduct given; | |
| Mechanism; |
- 79576-70-8
2-(2-Hydroxyphenyl)-1,3-benzoxazin-4-thion
- 107-15-3
ethylenediamine
A
- 1565-39-5
2-(2-imidazolinyl)phenol
B
- 7133-90-6
2-hydroxythiobenzamide
| Conditions | Yield |
|---|---|
| Yield given; |
- 63963-47-3
6,6'-(1,2,4-Dithiazolidin-3,5-yliden)-bis-2,4-cyclohexadien-1-on
- 7133-90-6
2-hydroxythiobenzamide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: various solvent(s) / 180 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: alcohol; ammonia / 100 °C 2: P2S5 View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: alcohol; ammonia / 100 °C 2: P2S5 View Scheme |
- Total:16 Page 1 of 1 1
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Specification
The Benzenecarbothioamide,2-hydroxy-, with the CAS registry number 7133-90-6, has the systematic name of 2-hydroxybenzenecarbothioamide. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7H7NOS.
The characteristics of Benzenecarbothioamide,2-hydroxy- are as followings: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 13; (6)ACD/BCF (pH 7.4): 12; (7)ACD/KOC (pH 5.5): 215; (8)ACD/KOC (pH 7.4): 198; (9)#H bond acceptors: 2; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 78.34 Å2; (13)Index of Refraction: 1.702; (14)Molar Refractivity: 44.325 cm3; (15)Molar Volume: 114.433 cm3; (16)Polarizability: 17.572×10-24cm3; (17)Surface Tension: 76.294 dyne/cm; (18)Density: 1.339 g/cm3; (19)Flash Point: 135.241 °C; (20)Enthalpy of Vaporization: 56.164 kJ/mol; (21)Boiling Point: 300.009 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
Preparation of Benzenecarbothioamide,2-hydroxy-: This chemical can be prepared by dithiophosphoric acid O,O'-diethyl ester and 2-hydroxy-benzonitrile. The reaction will need reagent H2O. The reaction time is 6 hours with temperature of 80°C, and the yield is about 80%.
Uses of Benzenecarbothioamide,2-hydroxy-: It can react with 2-bromo-1-(5-nitro-furan-2-yl)-ethanone to produce 2-[4-(5-nitro-furan-2-yl)-thiazol-2-yl]-phenol. This reaction will need menstruum ethanol. And the yield is about 85%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: 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: S=C(N)c1ccccc1O
(2)InChI: InChI=1/C7H7NOS/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
(3)InChIKey: JFYIBFCXQUDFQE-UHFFFAOYAI
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 500mg/kg (500mg/kg) | Therapie. Vol. 8, Pg. 237, 1953. |