3-アセチルベンゾ[b]チオフェン

3-Acetylbenzothiophene

HCID 14316

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1128-05-8
標準SMILES: CC(=O)c1csc2ccccc12
InChIKey: ZTTZKDDWXHQKSY-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-Acetylbenzothiophene
IUPAC: 1-(1-benzothiophen-3-yl)ethanone
現地名: 3-アセチルベンゾ[b]チオフェン
英語名: 3-Acetyl benz[b]thiophene
分子式: C10H8OS
分子量: 176.23

名称と別名

3-Acetylbenzothiophene1-(1-Benzothiophen-3-Yl)Ethan-1-OneDTXSID2074457RefChem:496597DTXCID3033303846-931-33-Acetylthianaphthene1128-05-826168-40-13-Acetylbenzo[b]thiophene1-(benzo[b]thiophen-3-yl)ethanone3-Acetylthionaphthene

名称をさらに表示

3-アセチル-1-ベンゾチオフェン3-アセチルベンゾ[b]チオフェン1-(ベンゾ[b]チオフェン-3-イル)エタノン3-アセチルチアナフテン1-(1-ベンゾチオフェン-3-イル)エタン-1-オン3-ACETYLTHIANAPHTHENE, 983-Acetyl-1-benzothiophene3-Acetylbenzo[b]thiophene-98%Ethanone, 1-benzo[b]thien-3-yl-1-BENZO[B]THIOPHEN-3-YL-ETHANONE1-(Benzo[b]thiophene-3-yl)ethanone

3-Acetyl benz[b]thiopheneKETONE, METHYL 3-THIANAPHTHENYL3-Acetylbenzo(b)thiophene1-(Benzo[b]thiophen-3-yl)ethan-1-oneMFCD000516383-(2-Oxiranyl)benzo[b]thiophene1-(1-benzothiophen-3-yl)ethanoneEthanone, 1-benzo(b)thien-3-yl-

データベース識別子

CAS: 1128-05-8
PubChem CID: 14316
DTXSID: DTXSID2074457
ChEMBL: CHEMBL564835
UNII: YQ9UT5BNM9
EC Number: 846-931-3
Nikkaji: J41.572C

物性

構造計算による物性

XLogP: 2.8
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: 190

物理化学的性質

融点: 61 · 61-65°C
沸点: 165 · 165-170°C (13 mmHg)
比重(密度): 1.1917 · 1.1917 (rough estimate)
屈折率: 1.55 · 1.5500 (estimate)
闪点: 165 · 165-170°C/10mm
BRN: 122587 · 122587
LogP: 2.78 · 2.780
EPAの化学物質情報: 3 · 3-Acetylbenzothiophene (1128-05-8)

化学的性質

化学的特性yellow crystalline 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 2 reports by companies from 2 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. 2A (100%)；STOT SE 3 (100%)

安全データ

rtecs: OB6125000
毒性: mouse,LDLo,parenteral,400mg/kg (400mg/kg),"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 7, Pg. 690, 1955.
hs_code: 2934999090
safety_code: 24/25