5-フェニル-1,3-シクロヘキサンジオン

1,3-Cyclohexanedione, 5-phenyl-

HCID 568962CAS 493-72-1

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C1CC(=O)CC(c2ccccc2)C1
InChIKey: UPPYKNLSSLIIAZ-UHFFFAOYSA-N
分子式: C12H12O2
平均分子量: 188.22 g/mol
単同位体質量: 188.08372962

名称と識別子

優先名称: 1,3-Cyclohexanedione, 5-phenyl-
IUPAC: 5-phenylcyclohexane-1,3-dione
現地名: 5-フェニル-1,3-シクロヘキサンジオン
英語名: 5-Phenylcyclohexane-1,3-dione
分子式: C12H12O2
分子量: 188.22

名称と別名

5-Phenylcyclohexane-1,3-dione493-72-11,3-Cyclohexanedione, 5-phenyl-DTXSID50876772RefChem:414180DTXCID101014865639-396-05-Phenyl-1,3-cyclohexanedioneMFCD00051846Bionet2_0010375-phenyl-cyclohexane-1,3-dione5-phenylcyclohexan-1,3-dione

名称をさらに表示

5-フェニル-1,3-シクロヘキサンジオン5-フェニルシクロヘキサン-1,3-ジオンASISCHEM C66298RARECHEM AR PA 00395-phenyl-1,3-cyclohexyldione1,3-Dioxo-5-phenylcyclohexane1,3-Cyclohexanedione,5-phenyl-5-Phenylcyclohexane-1,3-dione98%5-Phenyl-1,3-cyclohexanedione,96%5-Phenyl-1,3-cyclohexanedione 96%

5phenylcyclohexane-1, 3-dione5-phenyl-cyclohexane-1, 3-dioneHMS1366P03HMS2600G08CS-W004743SMR000312170EN300-11316212H-914

データベース識別子

CAS: 493-72-1
PubChem CID: 568962
DTXSID: DTXSID50876772
ChEMBL: CHEMBL1448118
EC Number: 639-396-0
Nikkaji: J502.186C

物性

構造計算による物性

XLogP: 1.4
極性表面積: 34.1 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: 1
重原子数: 14
形式電荷: 0
複雑度: 223

物理化学的性質

融点: 188 °C · 188 °C (lit.)
沸点: 283.23 °C · 283.23°C (rough estimate)
比重(密度): 1.075 · 1.0750 (rough estimate)
屈折率: 1.601 · 1.6010 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder
酸解離定数(Pka): 4.92 · 4.92±0.20(Predicted)
色: Faint yellow to light yellow
BRN: 1103470 · 1103470
InChI: 1S/C12H12O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKey: UPPYKNLSSLIIAZ-UHFFFAOYSA-N
SMILES: O=C1CC(CC(=O)C1)c2ccccc2
CAS データベース: 493 · 493-72-1(CAS DataBase Reference)
EPAの化学物質情報: 1 · 1,3-Cyclohexanedione, 5-phenyl- (493-72-1)

化学的性質

化学的特性slightly yellow to yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 (50%)

安全データ

wgk: 3
hs_code: 29143990
safety_code: 24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用5-Phenyl-1,3-cyclohexanedione may be used:in the synthesis of hexahydrobenzo[a]phenanthridin-4-one derivatives via condensation with N-arylmethylene-2-naphthylaminesin the preparation of benzophenanthridine derivatives in the preparation of iodonium betaine in the synthesis of various 2H-pyrans by iodine-catalyzed reactions

一般的な説明5-Phenyl-1,3-cyclohexanedione is a 1,3-diketone. Reaction of 5-phenyl-1,3-cyclohexanedione with N-substituted isatins in pyrindine has been investigated.