1,4-dihydro-3H-2-benzopyran-3-one (HCID 78092)

名称と識別子

優先名称: 1,4-dihydro-3H-2-benzopyran-3-one
IUPAC: 1,4-dihydroisochromen-3-one
現地名: 3-イソクロマノン
英語名: 3-Isochromanone
分子式: C9H8O2
分子量: 148.16

名称と別名

3-Isochromanone4385-35-71,4-Dihydro-3H-2-benzopyran-3-oneEINECS 224-493-9DTXSID00195960NSC 160530RefChem:416782DTXCID40118451224-493-9isochroman-3-one1,4-dihydroisochromen-3-one3H-2-Benzopyran-3-one, 1,4-dihydro-

名称をさらに表示

3-イソクロマノンイソクロマン-3-オン1,4-ジヒドロ-3H-2-ベンゾピラン-3-オン1H-2-ベンゾピラン-3(4H)-オン3,4-ジヒドロ-1H-2-ベンゾピラン-3-オン3‐イソクロマノン3- Isochromone3-lsochroManone3-ketoneofdiffer3-HarMoniaketone3-Isochromanone>3-Isochromanone 98%3-ISOCHROMANONE 99+%3-IsochroManone(8CI)

3,4-dihydro-1H-2-benzopyran-3-oneMFCD000430051H-2-Benzopyran-3(4H)-onebmse0005394J87XDF6HESCHEMBL724064SBB0685991,4-Dihydro-3H-isochromen-3-one #

データベース識別子

CAS: 4385-35-7
PubChem CID: 78092
DTXSID: DTXSID00195960
ChEMBL: CHEMBL447815
UNII: 4J87XDF6HE
EC Number: 224-493-9
Nikkaji: J13.284E

物性

構造計算による物性

XLogP: 1.3
極性表面積: 26.3 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: 11
形式電荷: 0
複雑度: 165

実験および物理化学的性質

LogP1.02

物理化学的性質

融点: 80 · 80-82 °C (lit.)
沸点: 130 °C · 130 °C / 1mmHg
比重(密度): 1.196 · 1.196±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量、加熱、超音波処理）、メタノール（微量）
外見: 個体
色: ホワイト～ペールベージュ
BRN: 123692 · 123692
InChI: InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2
InChIKey: ILHLUZUMRJQEAH-UHFFFAOYSA-N
SMILES: C1(=O)OCC2=CC=CC=C2C1
CAS データベース: 4385 · 4385-35-7(CAS DataBase Reference)

化学的性質

化学的特性Lamellae

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (67.1%): 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 85 reports by companies from 6 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 CategoriesSkin Irrit. 2 (67.1%)

安全データ

wgk: 3
hs_code: 2932990090
risk_code: 36/37/38
化審法: (5)-6813
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye 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 · 2 件

使用3-Isochromanone may be used as starting reagent in the synthesis of of BDPBI (7-bromo-1,4-dihydro-2-phenyl-4,4-bis(4-pyridinylmethyl)2H-isoquinolin-3-one dihydrochloride).

一般的な説明3-Isochromanone has been reported to be isolated from the fungus Nigrospora sp. PSU-F12. An improved Knoevenagel condensation of 3-isochromanone with aromatic aldehydes has been achieved by microwave irradiation on solid supports in the presence of various catalysts. Synthesis of 3-isochromanone via Beayer-Villiger rearrangement has been reported.

調製方法 · 1 件

3-Isochromanone is a well-known compound, and several methods for its preparation are described in the chemical literature. For example, it can be prepared by (i) the Baeyer-Villiger oxidation of 2-indanone using hydrogen peroxide in sulphuric acid and acetic anhydride or using 3-chloroperoxybenzoic acid combined with trifluoroacetic acid; (ii) from 2-methoxycarbonylmethylbenzoic acid by (a) treatment with ethyl chloroformate in triethylamine and (b) sodium borohydride; or (iii) from isochroman-3-ol and chromium trioxide. It is also known to prepare 3-isochromanone by the bromination of o-tolylacetic acid with N-bromosuccinimide followed by ring closure by boiling the 2-bromomethylphenylacetic acid so formed with potassium hydroxide in ethanol.