CAS 6093-68-1 6-hydroxy-2H-chromen-2-one (HCID 99477)

基本情報

CAS: 6093-68-1
標準SMILES: O=c1ccc2cc(O)ccc2o1
InChIKey: CJIJXIFQYOPWTF-UHFFFAOYSA-N
分子式: C9H6O3
平均分子量: 162.14 g/mol
単同位体質量: 162.03169405

名称と識別子

優先名称: 6-hydroxy-2H-chromen-2-one
IUPAC: 6-hydroxychromen-2-one
現地名: 6-ヒドロキシクマリン
英語名: 6-Hydroxycoumarin
分子式: C9H6O3
分子量: 162.14

名称と別名

6-Hydroxy-2H-chromen-2-oneRefChem:543379628-689-9InChI=1/C9H6O3/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5,106-Hydroxycoumarin6093-68-16-hydroxychromen-2-one2H-1-Benzopyran-2-one, 6-hydroxy-6-hydroxy coumarin6-Hydroxycoumaran6-Hydroxy-2H-1-benzopyran-2-oneMFCD00630040

名称をさらに表示

6-ヒドロキシクマリン6-ヒドロキシ-2H-1-ベンゾピラン-2-オン6-hydroxy CourMarin6-Hydroxycoumarin>6-Hydroxycoumarin 97%HYDROXYCOUMARIN, 6-(RG)6-HYDROXYCOUMARIN (439 GMS)6-Hydroxy-2H-chromen-2-one 97%

7FS6H939K6NSC226192NSC-226192CHEMBL243263BDBM50327651NSC677227AKOS005258623CCG-266293

データベース識別子

CAS: 6093-68-1
PubChem CID: 99477
DTXSID: DTXSID70209760
ChEMBL: CHEMBL243263
UNII: 7FS6H939K6
EC Number: 628-689-9
Nikkaji: J419.093I

物性

構造計算による物性

XLogP: 1
極性表面積: 46.5 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: 0
重原子数: 12
形式電荷: 0
複雑度: 222

実験および物理化学的性質

Kovats Retention Index · 2 件

1760；1770；1771

1840；1849

物理化学的性質

融点: 249 · 249-253 °C (lit.)
沸点: 248.82 °C · 248.82°C (rough estimate)
比重(密度): 1.25 · 1.2500
屈折率: 1.538 · 1.5380 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 8.92 · 8.92±0.20(Predicted)
外見: Solid
色: White to yellow
InChI: InChI=1S/C9H6O3/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5,10H
InChIKey: CJIJXIFQYOPWTF-UHFFFAOYSA-N
SMILES: C1(=O)OC2=CC=C(O)C=C2C=C1
LogP: 0.65 · 0.650 (est)
CAS データベース: 6093 · 6093-68-1(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 43 reports by companies from 6 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 CategoriesAcute Tox. 4 (95.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

安全データ

wgk: 3
hs_code: 29322010
risk_code: 22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 OralEye 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

説明6-Hydroxycoumarin is a coumarin which has anti-inflammatory, anti-pyretic, anti-oxidant, vasodilator, anti-amoebic, anti-bacterial, anti-fungal, bacteriostatic and antitumor activity.

使用6-Hydroxycoumarin (cas# 6093-68-1) is a compound useful in organic synthesis.

調製方法 · 1 件

製造方法(1) synthesis of 6-aminocoumarins：In polar solvent, using 6- nitroscumarin as raw material, using hydrazine hydrate as hydrogen Source, is reducing catalyst using ferric chloride (FeCl36H2O), at ambient pressure reduces 6-nitroscumarin, prepare 6- aminocoumarins；(2) synthesis of 6-Hydroxycoumarins：In sulfuric acid solution, one-step method is by 6-aminocoumarins after diazo-reaction Direct hydrolysis, prepares 6-Hydroxycoumarins in high yield.The preparation method of 6 Hydroxycoumarins