Benzo[b]thiophene-2-propionic acid

HCID 12713652

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 42768-60-5
標準SMILES: O=C(O)CCc1cc2ccccc2s1
InChIKey: KWKJBEPHOXIJJN-UHFFFAOYSA-N
分子式: C11H10O2S
平均分子量: 206.26 g/mol
単同位体質量: 206.04015056

名称と識別子

優先名称: Benzo[b]thiophene-2-propionic acid
IUPAC: 3-(1-benzothiophen-2-yl)propanoic acid
英語名: BENZO(B)THIOPHENE-2-PROPIONIC ACID
分子式: C11H10O2S
分子量: 206.26

名称と別名

Benzo[b]thiophene-2-propionic acidbenzo(b)thiophene-2-propionic acidRefChem:565176623-811-742768-60-53-(1-benzothiophen-2-yl)propanoic acidBENZO[B]THIOPHENE-2-PROPANOIC ACID3-(Benzo[b]thiophen-2-yl)propanoic acid2-carboxyethylbenzothiopheneSCHEMBL4510014DTXSID90507730KWKJBEPHOXIJJN-UHFFFAOYSA-N

名称をさらに表示

3-(Benzo[b]thiophen-2-yl)propionic acid

MFCD092651283-(Benzo[b]thiophen-2-yl)propanoicacidBenzo[b]thiophene-2-propionic acid, 97%DB-3510453-(2-BENZO(B)THIOPHENYL)PROPIONIC ACIDEN300-1457261Q27451279

データベース識別子

CAS: 42768-60-5
PubChem CID: 12713652
DTXSID: DTXSID90507730
EC Number: 623-811-7

物性

構造計算による物性

XLogP: 2.7
極性表面積: 65.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 217

物理化学的性質

融点: 137 · 137-141 °C
沸点: 386.2 · 386.2±17.0 °C(Predicted)
比重(密度): 1.313 · 1.313±0.06 g/cm3(Predicted)
酸解離定数(Pka): 4.47 · 4.47±0.10(Predicted)
外見: solid
InChI: 1S/C11H10O2S/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-4,7H,5-6H2,(H,12,13)
InChIKey: KWKJBEPHOXIJJN-UHFFFAOYSA-N
SMILES: OC(=O)CCc1cc2ccccc2s1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.