CAS 22053-74-3 3-Methylbenzo(b)thiophene-2-carboxaldehyde (HCID 519918)

基本情報

CAS: 22053-74-3
標準SMILES: Cc1c(C=O)sc2ccccc12
InChIKey: DRZGHNXLEQHVHB-UHFFFAOYSA-N
分子式: C10H8OS
平均分子量: 176.24 g/mol
単同位体質量: 176.02958605

名称と識別子

優先名称: 3-Methylbenzo(b)thiophene-2-carboxaldehyde
IUPAC: 3-methyl-1-benzothiophene-2-carbaldehyde
現地名: 3-メチルベンゾチオフェン-2-カルボキシアルデヒド
英語名: 3-Methylbenzo[b]thiophene-2-carboxaldehyde
分子式: C10H8OS
分子量: 176.23

名称と別名

22053-74-33-Methylbenzo[b]thiophene-2-carboxaldehyde3-methylbenzo(b)thiophene-2-carboxaldehydeDTXSID20334192RefChem:281049DTXCID30285282623-833-7DRZGHNXLEQHVHB-UHFFFAOYSA-N3-methylbenzo[b]thiophene-2-carbaldehyde3-Methyl-1-benzothiophene-2-carbaldehydeMFCD00052307STK400191

名称をさらに表示

3-メチルベンゾチオフェン-2-カルボキシアルデヒド3-メチルベンゾ[B]チオフェン-2-カルボキシアルデヒドBUTTPARK 82\04-763-Methylbenzo[b<2-ForMyl-3-Methylbenzo[b]thiopheneMethylbenzobthiophenecarboxaldehyde3-METHYLBENZOTHIOPHENE-2-CARBALDEHYDE3-Methyl-1-benzothiophene-2-carboxaldehyde

AKOS0052554953-methylbenzothiophene-2-carboxaldehyde3-methyl benzo[b]thiophene-2-carbaldehydeD818973-Methylthianaphthene-2-carboxaldehydeBenzo[b]thiophene-2-carboxaldehyde, 3-methyl-SCHEMBL157274SBB089184

データベース識別子

CAS: 22053-74-3
PubChem CID: 519918
DTXSID: DTXSID20334192
EC Number: 623-833-7
Nikkaji: J1.964.515K

物性

構造計算による物性

XLogP: 3.1
極性表面積: 45.3 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: 1
重原子数: 12
形式電荷: 0
複雑度: 181

物理化学的性質

融点: 88 · 88-90°C
沸点: 318.9 · 318.9±22.0 °C(Predicted)
比重(密度): 1.25 · 1.250±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Sealed in dry,2-8°C
外見: solid
BRN: 121582 · 121582
InChI: 1S/C10H8OS/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-6H,1H3
InChIKey: DRZGHNXLEQHVHB-UHFFFAOYSA-N
SMILES: Cc1c(C=O)sc2ccccc12
CAS データベース: 22053 · 22053-74-3(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 41 reports by companies from 4 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%)；STOT SE 3 (100%)

安全データ

wgk: 3
hs_code: 2934999090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Harmful
safety_code: 24/25-36/37/39
hazard_class: IRRITANT, AIR SENSITIVE, KEEP COLD
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用(3-Methylbenzo[b]thiophene-2-carboxaldehyde) Benzothiophene derivatives are GluR6 antagonists useful for the treatment of disorders of the central nervous system.