-
Name
ACIBENZOLAR-S-METHYL
- EINECS 420-050-0
- CAS No. 135158-54-2
- Article Data10
- CAS DataBase
- Density 1.45 g/cm3
- 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
- Appearance Beige fine powder
- Safety 24/25-37-46-59-60-61
- Risk Codes 36/37/38-43-50/53
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Molecular Structure
- Hazard Symbols Xi,N
- Synonyms 7-(Methylthiocarbonyl)-benzo-1,2,3-thiadiazole;
- PSA 111.41000
- LogP 2.72980
Synthetic route
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74-93-1
methylthiol
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124371-49-9
benzothiadiazole-7-carboxylic acid chloride
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135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
| Conditions | Yield |
|---|---|
| Esterification; | |
| With triethylamine In toluene | |
| With sodium hydroxide |
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124371-49-9
benzothiadiazole-7-carboxylic acid chloride
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5188-07-8
sodium thiomethoxide
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135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
| Conditions | Yield |
|---|---|
| In dichloromethane at 20℃; for 5h; | 0.12 g |
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35272-27-6
benzo[d][1,2,3 ]thiadiazol-7-carboxylic acid
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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 |
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23615-90-9
Benzo[1,2,3]thiadiazole-7-nitrile
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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 |
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53553-14-3
2-chloro-3-nitrobenzoic acid methyl ester
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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 |
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3209-22-1
1,2-Dichloro-3-nitrobenzene
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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 |
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2497-91-8
2-chloro-3,5-dinitrobenzoic acid
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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 |
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23621-08-1
benzo[1,2,3]thiadiazole-7-carboxylic acid methtyl ester
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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 |
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3970-35-2
2-chloro-3-nitrobezoic acid
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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 |
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179104-32-6
2-amino-6-chlorophenyl-isopropylsulfane
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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 |
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178551-27-4
2-chloro-6-nitrophenyl isopropyl sulfide
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135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: Na2S / propan-2-ol; H2O 2: 76 percent / Ni(PPh3)4 3: 97 percent / isoamyl nitrite; HCl / butan-1-ol 4: 88 percent / KOH / butan-1-ol 5: SOCl2 View Scheme |
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179104-33-7
3-amino-2-isopropylthiobenzonitrile
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135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 97 percent / isoamyl nitrite; HCl / butan-1-ol 2: 88 percent / KOH / butan-1-ol 3: SOCl2 View Scheme |
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124371-58-0
Methyl 3-amino-2-benzylthiobenzoate
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135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: 86 percent / NaNO2; H(+) 2: 98 percent / NaOH; H2O 3: SOCl2 View Scheme |
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124371-57-9
2-benzylthio-3-nitrobenzoic acid methyl ester
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135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: H2 / Raney nickel / tetrahydrofuran 2: 86 percent / NaNO2; H(+) 3: 98 percent / NaOH; H2O 4: SOCl2 View Scheme |
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124371-52-4
2-benzylthio-3,5-diamino-benzoic acid methyl ester
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135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: NaNO2; H(+) 1.2: 65 percent / H3PO2 2.1: 98 percent / NaOH; H2O 3.1: SOCl2 View Scheme |
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475096-00-5
2-(phenylmethylsulfanyl)-3,5-dinitrobenzenecarboxylic acid
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135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1.1: K2CO3 2.1: H2 / Raney nickel / tetrahydrofuran 3.1: NaNO2; H(+) 3.2: 65 percent / H3PO2 4.1: 98 percent / NaOH; H2O 5.1: SOCl2 View Scheme |
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124371-61-5
methyl 2-(phenylmethylsulfanyl)-3,5-dinitrobenzenecarboxylate
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135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1.1: H2 / Raney nickel / tetrahydrofuran 2.1: NaNO2; H(+) 2.2: 65 percent / H3PO2 3.1: 98 percent / NaOH; H2O 4.1: SOCl2 View Scheme |
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19172-47-5
Lawessons reagent
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135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
| Conditions | Yield |
|---|---|
| In 5,5-dimethyl-1,3-cyclohexadiene |
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135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
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124370-60-1
potassium benzo[1,2,3]thiadiazole-7-carboxylate
| Conditions | Yield |
|---|---|
| With potassium hydroxide In water; toluene at 110℃; for 12h; | 90% |
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77-78-1
dimethyl sulfate
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135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
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1613377-49-3
C9H9N2OS2(1+)*CH3O4S(1-)
| Conditions | Yield |
|---|---|
| at 80 - 110℃; | 82% |
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333-27-7
methyl trifluoromethanesulfonate
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135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
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1613377-52-8
C9H9N2OS2(1+)*CF3O3S(1-)
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at 120 - 155℃; for 0.333333h; Inert atmosphere; | 65% |
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135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
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1585196-00-4
choline benzothiadiazole-7-carboxylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: potassium hydroxide / water; toluene / 12 h / 110 °C 2: methanol / 12 h View Scheme |
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135158-54-2
S-methyl-benzo[1,2,3]thiadiazole-7-carbothioate
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1613377-51-7
C9H9N2OS2(1+)*C20H37O7S(1-)
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 80 - 110 °C 2: water; dichloromethane 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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