4,5,6,7-テトラヒドロベンゾ[b]チオフェン-4-オン

4,5,6,7-Tetrahydro-4-oxothionaphthene

HCID 83418CAS 13414-95-4

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C1CCCc2sccc21
InChIKey: GJEKNELSXNSYAQ-UHFFFAOYSA-N
分子式: C8H8OS
平均分子量: 152.22 g/mol
単同位体質量: 152.02958588

名称と識別子

優先名称: 4,5,6,7-Tetrahydro-4-oxothionaphthene
IUPAC: 6,7-dihydro-5H-1-benzothiophen-4-one
現地名: 4,5,6,7-テトラヒドロベンゾ[b]チオフェン-4-オン
英語名: 4-Keto-4,5,6,7-tetrahydrothianaphthene
分子式: C8H8OS
分子量: 152.21

名称と別名

13414-95-46,7-Dihydrobenzo[b]thiophen-4(5H)-oneBenzo[b]thiophen-4(5H)-one, 6,7-dihydro-4-Oxo-4,5,6,7-tetrahydrobenzo[b]thiopheneTA3LE3X96K4,5,6,7-Tetrahydro-4-oxothionaphthene6,7-Dihydrobenzo(b)thiophen-4(5H)-oneBenzo(b)thiophen-4(5H)-one, 6,7-dihydro-NSC-990024-Oxo-4,5,6,7-tetrahydrobenzo(b)thiopheneDTXSID4065440RefChem:198489

名称をさらに表示

6,7-ジヒドロ-1-ベンゾチオフェン-4(5H)-オン4,5,6,7-テトラヒドロベンゾ[b]チオフェン-4-オン6,7-ジヒドロベンゾ[b]チオフェン-4(5H)-オン6,7‐ジヒドロベンゾ[B]チオフェン‐4(5H)‐オン4-ケト-4,5,6,7-テトラヒドロチアナフテン6,7-ジヒドロ-4-ベンゾ[B]チオフェノン4,5,6,7-テトラヒドロ-1-ベンゾチオフェン-4-オンAKOS 922152H-thiochroMeneAKOS BBS-00000945RARECHEM AK MA K0036,7-Dihydrobenzothiophen-4-one6,7-DIHYDRO-4-BENZO(B)THIOPHENETETRAHYDROBENZO(B)THIOPHEN-4-ONE4-Oxotetrahydrobenzo(b)thiophene

DTXCID50341916,7-Dihydro-4-benzo[b]thiophenone6,7-dihydro-5H-benzo[b]thiophen-4-one4-Keto-4,5,6,7-tetrahydrothianaphthene6,7-dihydro-5H-1-benzothiophen-4-oneMFCD000058616,7-Dihydro-1-benzothiophen-4(5H)-one6,7-Dihydrobenzo[b]thiophen-4-one

データベース識別子

CAS: 13414-95-4
PubChem CID: 83418
DTXSID: DTXSID4065440
UNII: TA3LE3X96K
EC Number: 236-510-7
Nikkaji: J317.869B

物性

構造計算による物性

XLogP: 1.7
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: 0
重原子数: 10
形式電荷: 0
複雑度: 155

物理化学的性質

融点: 38 · 38-40 °C(lit.)
沸点: 120 °C · 120 °C (10 mmHg)
比重(密度): 1.245 · 1.245±0.06 g/cm3(Predicted)
屈折率: 1.5895 · 1.5895-1.5915
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: クロロホルムに可溶。
外見: 40 °C · 40°C Liquid
色: 白から黄色
BRN: 112276 · 112276
InChI: InChI=1S/C8H8OS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2
InChIKey: GJEKNELSXNSYAQ-UHFFFAOYSA-N
SMILES: S1C2=C(C(=O)CCC2)C=C1
EPAの化学物質情報: -4 · Benzo[b]thiophen-4(5H)-one, 6,7-dihydro- (13414-95-4)

化学的性質

化学的特性white to yellow low melting solid or liquid after

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, 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

wgk: 3
tsca: TSCA listed
hs_code: 29349990
risk_code: 22
hazard_code: Xn
safety_code: 22-24/25-36/37/39-26
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzo[b]thiophen-4(5H)-one, 6,7-dihydro-: INACTIVE

応用分野

用途有機合成原料。

使用It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs and is also used in medicine.