CAS 69716-04-7 2-(6-Hydroxy-1-benzofuran-3-yl)acetic acid (HCID 2110915)

基本情報

CAS: 69716-04-7
標準SMILES: O=C(O)Cc1coc2cc(O)ccc12
InChIKey: ZEMXZWJZCWCPBM-UHFFFAOYSA-N
分子式: C10H8O4
平均分子量: 192.17 g/mol
単同位体質量: 192.04225874

名称と識別子

優先名称: 2-(6-Hydroxy-1-benzofuran-3-yl)acetic acid
IUPAC: 2-(6-hydroxy-1-benzofuran-3-yl)acetic acid
現地名: 2-(6-ヒドロキシベンゾフラン-3-イル)酢酸
英語名: 2-(6-HYDROXY-1-BENZOFURAN-3-YL) ACETIC ACID
分子式: C10H8O4
分子量: 192.17

名称と別名

2-(6-hydroxy-1-benzofuran-3-yl)acetic acidRefChem:459223820-529-869716-04-72-(6-hydroxybenzofuran-3-yl)acetic Acid(6-hydroxy-1-benzofuran-3-yl)acetic acidMFCD052736352-(6-HYDROXY-1-BENZOFURAN-3-YL) ACETIC ACID2-(6-HYDROXY-1-BENZOFURAN-3-YL) ACETIC ACID, 97SCHEMBL2058252-(6-HYDROXY-1-BENZOFURAN-3-YL)ACETICACIDDTXSID20366559

名称をさらに表示

2-(6-ヒドロキシベンゾフラン-3-イル)酢酸6-Hydroxy-3-benzofuranacetic acid3-Benzofuranacetic acid, 6-hydroxy-(6-Hydroxybenzofuran-3-yl)acetic acid2-(6-HYDROXY-1-BENZOFURAN-3-YL) ACETIC ACID, 97-3

ZEMXZWJZCWCPBM-UHFFFAOYSA-NHMS1755J21CS-M1212CS-M1953AKOS000103521SB176582-(6-hydroxybenzofuran-3-yl)aceticAcid(6-hydroxy-benzofuran-3-yl)-acetic acid

データベース識別子

CAS: 69716-04-7
PubChem CID: 2110915
DTXSID: DTXSID20366559
EC Number: 820-529-8
Nikkaji: J641.329C

物性

構造計算による物性

XLogP: 1.4
極性表面積: 70.7 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 228

物理化学的性質

融点: 139 · 139-140℃
沸点: 251.5 · 251.5±9.0℃ (760 Torr)
比重(密度): 1.453 · 1.453±0.06 g/cm3 (20 ºC 760 Torr)
闪点: 105.9 · 105.9±18.7℃
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 4.12 · 4.12±0.30(Predicted)
InChI: InChI=1S/C10H8O4/c11-7-1-2-8-6(3-10(12)13)5-14-9(8)4-7/h1-2,4-5,11H,3H2,(H,12,13)
InChIKey: ZEMXZWJZCWCPBM-UHFFFAOYSA-N
SMILES: O1C2=CC(O)=CC=C2C(CC(O)=O)=C1
CAS データベース: 69716 · 69716-04-7

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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, P305+P354+P338, P317, 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

hs_code: 2932990090

化学と産業

応用分野 · 1 件

使用(6-Hydroxy-1-benzofuran-3-yl)acetic Acid is a reactant in the synthesis of dihydrobenzofuran (6-{[4''-(2-ethoxyethoxy)-2'',6''-dimethylbiphenyl-3-yl]methoxy}-2,3-dihydro-1-benzofuran-3-yl)acetic acid as a potent and orally available GPR40/FFA1 agonist.