2-(Methylthio)benzothiazole

HCID 11989

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基本情報

CAS: 31621-01-9
標準SMILES: CSc1nc2ccccc2s1
InChIKey: UTBVIMLZIRIFFR-UHFFFAOYSA-N
分子式: C8H7NS2
平均分子量: 181.3 g/mol
単同位体質量: 181.00199157

名称と識別子

優先名称: 2-(Methylthio)benzothiazole
IUPAC: 2-methylsulfanyl-1,3-benzothiazole
英語名: Benzothiazolethiol,2-methyl-
分子式: C8H7NS2
分子量: 0

名称と別名

2-(Methylthio)benzothiazole615-22-52-methylsulfanyl-1,3-benzothiazole2-(Methylmercapto)benzothiazoleBenzothiazole, 2-(methylthio)-DTXSID70274236NSC-5352NSC-410462748L341KYRefChem:461429DTXCID6020355210-417-1

名称をさらに表示

Usaf ek-40082-methyl-benzothiazolethio2-methyl-BenzothiazolethiolBenzothiazolethiol,2-methyl-mercapto-2-methyl-benzothiazolmercapto-2-methyl-BenzothiazoleBenzothiazole,mercapto-2-methyl-

2-Methylmercaptobenzothiazole2-(Methylthio)benzo[d]thiazole2-METHYLTHIOBENZOTHIAZOLE2-(Methylsulfanyl)-1,3-benzothiazoleMethylcaptax2-methylthio-1,3-benzothiazoleMFCD000057842-(methylthio)-1,3-benzothiazole

データベース識別子

CAS: 31621-01-9、615-22-5、64036-43-7
PubChem CID: 11989
DTXSID: DTXSID70274236
ChEMBL: CHEMBL1303065
ChEBI: CHEBI:1217
UNII: 2748L341KY
EC Number: 210-417-1
Nikkaji: J37.327C

物性

構造計算による物性

XLogP: 3.1
極性表面積: 66.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 140

実験および物理化学的性質

Vapor Pressure0.00026 [mmHg]

Physical DescriptionYellow liquid with an unpleasant odor; [Acros Organics MSDS]

Kovats Retention Index · 3 件

1589；272.73；273.74

1607.1

2422；2422；2422；2422

Collision Cross Section · 2 件

132.0 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID70274236]

131.32 Å² [M+H]+

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 6.7% (3 of 45) of reports.

Warning

H315 (93.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (93.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (91.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 3 of 45 reports by companies.；There are 5 notifications provided by 42 of 45 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.