CAS 53218-26-1 6-Bromo-1,3-benzothiazole (HCID 2795171)

基本情報

CAS: 53218-26-1
標準SMILES: Brc1ccc2ncsc2c1
InChIKey: YJOUISWKEOXIMC-UHFFFAOYSA-N
分子式: C7H4BrNS
平均分子量: 214.08 g/mol
単同位体質量: 212.92478

名称と識別子

優先名称: 6-Bromo-1,3-benzothiazole
IUPAC: 6-bromo-1,3-benzothiazole
現地名: 6‐ブロモ‐1,3‐ベンゾチアゾール
英語名: 6-Bromobenzothiazole
分子式: C7H4BrNS
分子量: 214.08

名称と別名

6-bromo-1,3-benzothiazoleRefChem:540524688-067-86-Bromobenzothiazole53218-26-16-bromobenzo[d]thiazole6-Bromo-benzothiazoleMFCD04115372SCHEMBL10543Benzothiazole, 6-bromo-DTXSID60383563CS-W003182

名称をさらに表示

6‐ブロモ‐1,3‐ベンゾチアゾール6-ブロモベンゾチアゾール6-ブロモ-1,3-ベンゾチアゾール6-ブロモベンゾチアゾール, 97%6-Bromobenzthiazol6-Bromobenzothiazole,97%Benzothiazole, 6-bromo- (9CI)6-Bromo-1,3-benzothiazole 97%6-Bromo-1,3-benzothiazole ,97%

AB19945FS-2687BP-10781SY019446EN300-3143776-BROMO-BENZO[D]THIAZOLE6-bromanyl-1,3-benzothiazoleA7742

データベース識別子

CAS: 53218-26-1
PubChem CID: 2795171
DTXSID: DTXSID60383563
ChEMBL: CHEMBL5277617
EC Number: 688-067-8
Nikkaji: J2.502.701I

物性

構造計算による物性

XLogP: 2.7
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: 10
形式電荷: 0
複雑度: 131

物理化学的性質

融点: 52 · 52-54℃
沸点: 143 °C · 143 °C(Press: 12 Torr)
比重(密度): 1.748 · 1.748±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: Solid
酸解離定数(Pka): 0.21 · 0.21±0.10(Predicted)
色: Off-white to yellow
CAS データベース: 53218 · 53218-26-1(CAS DataBase Reference)

化学的性質

化学的特性Off-white powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

安全データ

ridadr: 2811
hs_code: 29339900
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-37/39

化学と産業

応用分野

使用6-Bromobenzothiazole is a benzothiazole analogue. It can be used as a pharmaceutical intermediate or a raw material for the preparation of other aza-aromatic compounds.