CAS No.135158-54-2,ACIBENZOLAR-S-METHYL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	135158-54-2
Name:	ACIBENZOLAR-S-METHYL
Article Data:	10

Formula:	C₈H₆N₂OS₂
Molecular Weight:	210.28
Synonyms:	7-(Methylthiocarbonyl)-benzo-1,2,3-thiadiazole;
EINECS:	420-050-0
Density:	1.45 g/cm³
Melting Point:	132.9oC
Boiling Point:	331.8 °C at 760 mmHg
Flash Point:	154.5 °C
Solubility:	7.7 mg l-1 (25 °C)
Appearance:	Beige fine powder
Hazard Symbols:	Xi,N
Risk Codes:	36/37/38-43-50/53
Safety:	24/25-37-46-59-60-61
PSA:	111.41000
LogP:	2.72980

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

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

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

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

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

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

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

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

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

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

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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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