CAS 58249-61-9 Benzothiazole-6-carbonitrile (HCID 10607144)

基本情報

CAS: 58249-61-9
標準SMILES: N#Cc1ccc2ncsc2c1
InChIKey: WYRRTJKOMZONQO-UHFFFAOYSA-N
分子式: C8H4N2S
平均分子量: 160.2 g/mol
単同位体質量: 160.00951913

名称と識別子

優先名称: Benzothiazole-6-carbonitrile
IUPAC: 1,3-benzothiazole-6-carbonitrile
英語名: 6-Benzothiazolecarbonitrile
分子式: C8H4N2S
分子量: 160.2

名称と別名

Benzothiazole-6-carbonitrile6-BENZOTHIAZOLECARBONITRILERefChem:566293886-262-46-Cyanobenzothiazole58249-61-91,3-benzothiazole-6-carbonitrilebenzo[d]thiazole-6-carbonitrile6-cyanobenzothiazolMFCD06659656F9995-11636-cyanobenzthiazole

名称をさらに表示

6-Benzothiazolecarbonitrile(6CI,9CI)6-Benzodthiazolecarbonitrile (6CI, 9CI, aci)

6-BENZO[D]THIAZOLECARBONITRILESCHEMBL1799071SCHEMBL11224145SCHEMBL27177479DTXSID30442358WYRRTJKOMZONQO-UHFFFAOYSA-NSMSSF-0552832AKOS006282132

データベース識別子

CAS: 58249-61-9
PubChem CID: 10607144
DTXSID: DTXSID30442358
EC Number: 886-262-4
Nikkaji: J984.591G

物性

構造計算による物性

XLogP: 1.7
極性表面積: 64.9 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: 0
重原子数: 11
形式電荷: 0
複雑度: 196

物理化学的性質

融点: 137 · 137-138℃
沸点: 321.4 · 321.4±15.0 °C(Predicted)
比重(密度): 1.36 · 1.36±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): -0.99 · -0.99±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 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

hs_code: 2934208090
hazard_class: 6.1

化学と産業

応用分野

使用6-Cyanobenzothiazol is a useful reagent in preparation of heteroaryl carboxylic acids and esters via carboxylation of oxazoles, thiazoles and oxadiazoles.