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Cas Database |
| Name |
1,2,3-Benzothiadiazole-7-carbothioicacid, S-methyl ester |
EINECS | 420-050-0 |
| CAS No. | 135158-54-2 | Density | 1.45 g/cm3 |
| PSA | 111.41000 | LogP | 2.72980 |
| Solubility | 7.7 mg l-1 (25 °C) | Melting Point |
132.9oC |
| Formula | C8H6N2OS2 | Boiling Point | 331.8 °C at 760 mmHg |
| Molecular Weight | 210.28 | Flash Point | 154.5 °C |
| Transport Information | N/A | Appearance | Beige fine powder |
| Safety | 24/25-37-46-59-60-61 | Risk Codes | 36/37/38-43-50/53 |
| Molecular Structure |
|
Hazard Symbols | Xi,N |
| Synonyms |
7-(Methylthiocarbonyl)-benzo-1,2,3-thiadiazole; |
Article Data | 10 |
1,2,3-Benzothiadiazole-7-carbothioicacid, S-methyl ester Synthetic route
- 74-93-1
methylthiol
- 124371-49-9
benzothiadiazole-7-carboxylic acid chloride
- 135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
| Conditions | Yield |
|---|---|
| Esterification; | |
| With triethylamine In toluene | |
| With sodium hydroxide |
- 124371-49-9
benzothiadiazole-7-carboxylic acid chloride
- 5188-07-8
sodium thiomethoxide
- 135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
| Conditions | Yield |
|---|---|
| In dichloromethane at 20℃; for 5h; | 0.12 g |
- 35272-27-6
benzo[d][1,2,3 ]thiadiazol-7-carboxylic acid
- 135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: SOCl2 / 8 h / 90 °C 2: 0.12 g / CH2Cl2 / 5 h / 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1: SOCl2 View Scheme | |
| Multi-step reaction with 2 steps 1: thionyl chloride 2: sodium hydroxide View Scheme |
- 23615-90-9
Benzo[1,2,3]thiadiazole-7-nitrile
- 135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 88 percent / KOH / butan-1-ol 2: SOCl2 View Scheme |
- 53553-14-3
2-chloro-3-nitrobenzoic acid methyl ester
- 135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: 99 percent 2: H2 / Raney nickel / tetrahydrofuran 3: 86 percent / NaNO2; H(+) 4: 98 percent / NaOH; H2O 5: SOCl2 View Scheme |
- 3209-22-1
1,2-Dichloro-3-nitrobenzene
- 135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1: K2CO3 / N,N-dimethyl-acetamide 2: Na2S / propan-2-ol; H2O 3: 76 percent / Ni(PPh3)4 4: 97 percent / isoamyl nitrite; HCl / butan-1-ol 5: 88 percent / KOH / butan-1-ol 6: SOCl2 View Scheme |
- 2497-91-8
2-chloro-3,5-dinitrobenzoic acid
- 135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1.1: K2CO3 / dimethylformamide 2.1: K2CO3 3.1: H2 / Raney nickel / tetrahydrofuran 4.1: NaNO2; H(+) 4.2: 65 percent / H3PO2 5.1: 98 percent / NaOH; H2O 6.1: SOCl2 View Scheme |
- 23621-08-1
benzo[1,2,3]thiadiazole-7-carboxylic acid methtyl ester
- 135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 98 percent / NaOH; H2O 2: SOCl2 View Scheme |
- 3970-35-2
2-chloro-3-nitrobezoic acid
- 135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1: 99 percent / H2SO4 2: 99 percent 3: H2 / Raney nickel / tetrahydrofuran 4: 86 percent / NaNO2; H(+) 5: 98 percent / NaOH; H2O 6: SOCl2 View Scheme |
- 179104-32-6
2-amino-6-chlorophenyl-isopropylsulfane
- 135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: 76 percent / Ni(PPh3)4 2: 97 percent / isoamyl nitrite; HCl / butan-1-ol 3: 88 percent / KOH / butan-1-ol 4: SOCl2 View Scheme |
1,2,3-Benzothiadiazole-7-carbothioicacid, S-methyl ester Specification
The 1,2,3-Benzothiadiazole-7-carbothioicacid, S-methyl ester, with the CAS registry number of 135158-54-2, is also known as 7-(Methylthiocarbonyl)-benzo-1,2,3-thiadiazole. This chemical's molecular formula is C8H6N2OS2 and molecular weight is 210.276. What's more, its IUPAC name is S-Methyl 1,2,3-benzothiadiazole-7-carbothioate. It can induce system acquired resistance in wheat.
Physical properties about the 1,2,3-Benzothiadiazole-7-carbothioicacid, S-methyl ester are: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.18; (4)ACD/LogD (pH 7.4): 2.18; (5)ACD/BCF (pH 5.5): 26.63; (6)ACD/BCF (pH 7.4): 26.63; (7)ACD/KOC (pH 5.5): 364.71; (8)ACD/KOC (pH 7.4): 364.71; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 96.39 Å2; (13)Index of Refraction: 1.71; (14)Molar Refractivity: 56.68 cm3; (15)Molar Volume: 144.9 cm3; (16)Surface Tension: 69.3 dyne/cm; (17)Density: 1.45 g/cm3; (18)Flash Point: 154.5 °C; (19)Enthalpy of Vaporization: 57.45 kJ/mol; (20)Boiling Point: 331.8 °C at 760 mmHg; (21)Vapour Pressure: 0.000152 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(SC)c1cccc2nnsc12
(2) InChI: InChI=1/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3
(3) InChIKey: UELITFHSCLAHKR-UHFFFAOYAA
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