CAS 3507-26-4 2-Chloro-6-methylbenzothiazole (HCID 2049866)

基本情報

CAS: 3507-26-4
標準SMILES: Cc1ccc2nc(Cl)sc2c1
InChIKey: PAKSGYIFUVNJQF-UHFFFAOYSA-N
分子式: C8H6ClNS
平均分子量: 183.66 g/mol
単同位体質量: 182.99094787

名称と識別子

優先名称: 2-Chloro-6-methylbenzothiazole
IUPAC: 2-chloro-6-methyl-1,3-benzothiazole
現地名: 2-クロロ-6-メチルベンゾチアゾール塩化物
英語名: 2-Chloro-6-methylbenzothiazole
分子式: C8H6ClNS
分子量: 183.66

名称と別名

3507-26-42-Chloro-6-methylbenzothiazoleDTXSID10365950RefChem:259132DTXCID40316990625-227-82-chloro-6-methylbenzo[d]thiazole2-chloro-6-methyl-1,3-benzothiazole2-Chloro-6-methyl-benzothiazoleMFCD044488212-chloro-6-methylbenzthiazoleSCHEMBL780451

名称をさらに表示

2-クロロ-6-メチルベンゾチアゾール塩化物2-クロロ-6-メチルベンゾチアゾール2-クロロ-6-メチル-1,3-ベンゾチアゾールIFLAB-BB F1910-00106-METHYL-2-CHLORO BENZOTHIAZOLEBenzothiazole, 2-chloro-6-methyl-2-Chloro-6-Methylbenzothiazole 96%JR-8571, 2-Chloro-6-methylbenzo[d]thiazole, 97%Benzothiazole, 2-chloro-6-methyl- (6CI,7CI,8CI,9CI)

HMS1655J09SY009421C3160EN300-237634F1910-0010AM20040257FT-0680999SCHEMBL10575044

データベース識別子

CAS: 3507-26-4
PubChem CID: 2049866
DTXSID: DTXSID10365950
EC Number: 625-227-8

物性

構造計算による物性

XLogP: 3.7
極性表面積: 41.1 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 153

物理化学的性質

融点: 44 · 44-49 °C
沸点: 152 °C/15mmHg · 152°C/15mmHg(lit.)
比重(密度): 1.365 · 1.365±0.06 g/cm3(Predicted)
闪点: 110 °C · 110 °C
貯蔵温度: -20 °C · Storage temp. -20°C
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 0.25 · 0.25±0.10(Predicted)
色: White to Almost white
InChI: 1S/C8H6ClNS/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3
InChIKey: PAKSGYIFUVNJQF-UHFFFAOYSA-N
SMILES: Cc1ccc2nc(Cl)sc2c1
CAS データベース: 3507 · 3507-26-4(CAS DataBase Reference)

化学的性質

化学的特性Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
hs_code: 29342000
risk_code: 22-36
hazard_code: Xi,Xn
safety_code: 26
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用2-Chloro-6-methylbenzothiazole is a useful reactant and reagent. It was used for the synthesis and preparation of benzothiazole-piperazine derivatives as second-generation Non-Covalent NAAA Inhibitors to treat MS and other chronic disorders.