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2-(Methylthio)benzothiazole

2-(Methylthio)benzothiazole structure

CAS No:
615-22-5
Formula:
C8H7NS2
Chemical Name:
2-(Methylthio)benzothiazole
Synonyms:
Benzothiazole,2-(methylthio)-;2-(Methylthio)benzothiazole;2-(Methylmercapto)benzothiazole;Methylcaptax;NSC 31259;NSC 41046;NSC 5352;2-Methylsulfanyl-1,3-benzothiazole;2-(Methylthio)benzo[d]thiazole

Description

colorless to light yellow crystalline powder

2-methylthio-1,3-benzothiazole is an organic sulfide that is the methyl thioether of 1,3-benzothiazole-2-thiol. It has a role as an aryl hydrocarbon receptor agonist and a xenobiotic metabolite. It is a member of benzothiazoles and a methyl sulfide. It derives from a hydride of a benzothiazole.

2-(Methylthio)benzothiazole Basic Attributes

Molecular Weight：

181.28

Exact Mass：

181.28

EC Number：

210-417-1

UNII：

2748L341KY

NSC Number：

41046|5352

DSSTox ID：

DTXSID8040355|DTXSID70274236|DTXSID30274237

HScode：

2934200090

Characteristics

PSA：

66.4

XLogP3：

3.1

Appearance：

white to light yellow waxy crystalline.

Density：

1.31 g/cm3

Melting Point：

44 °C

Boiling Point：

174-175 °C @ Press: 22 Torr

Flash Point：

>230 °F

Refractive Index：

1.723

Water Solubility：

6.90e-04 M

Storage Conditions：

Store in a cool, dry, well-ventilated area away from incompatible substances. Water free area. Keep away from acids.

Collision Cross Section：

131.32 Å² [M+H]+

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S26-S36

Marks：

Xi: Irritant;

Stability/Shelf Life：

Stable under normal temperatures and pressures. Reacts with water to form toxic fumes.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 43 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

2-(methylthio)benzothiazole

2-(Methylthio)benzothiazole Use and Manufacturing

Manufacturing Info：

Benzothiazole, 2-(methylthio)-: ACTIVE

Use Classification：

Pesticides -> Fungicides|INDUSTRIAL

Agrochemical：

2-(Methylsulfanyl)-1,3-benzothiazole has known environmental transformation products that include 2-Mercaptobenzothiazole.

Computed Properties

Molecular Weight:181.3
XLogP3:3.1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:181.00199157
Monoisotopic Mass:181.00199157
Topological Polar Surface Area:66.4
Heavy Atom Count:11
Complexity:140
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Recommended Suppliers of 2-(Methylthio)benzothiazole

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2-Methylmercaptobenzothiazole

CAS No.: 615-22-5

Content: 99.00%

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Hunan Huateng Pharmaceutical Co., Ltd Contact Supplier

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Manufactory Supplier of PEG derivatives & pharmaceutical intermediates

2-Methylmercaptobenzothiazole

CAS No.: 615-22-5

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Guide of 2-(Methylthio)benzothiazole

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Recommended Suppliers

2-(Methylthio)benzothiazole

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