4-フェニルシクロヘキサノン

4-Phenylcyclohexanone

HCID 78605CAS 4894-75-1

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C1CCC(c2ccccc2)CC1
InChIKey: YKAYMASDSHFOGI-UHFFFAOYSA-N
分子式: C12H14O
平均分子量: 174.24 g/mol
単同位体質量: 174.10446507

名称と識別子

優先名称: 4-Phenylcyclohexanone
IUPAC: 4-phenylcyclohexan-1-one
現地名: 4-フェニルシクロヘキサノン
英語名: 4-Phenylcyclohexanone
分子式: C12H14O
分子量: 174.24

名称と別名

4-Phenylcyclohexanone4894-75-1Cyclohexanone, 4-phenyl-EINECS 225-517-0DTXSID80197644NSC 28473RefChem:526418DTXCID40120135225-517-04-phenylcyclohexan-1-one4-phenyl-1-cyclohexanone4-phenyl-cyclohexanone

名称をさらに表示

4-フェニルシクロヘキサノン4-フェニル-1-シクロヘキサノン4β-フェニルシクロヘキサノン4-フェニルシクロヘキサン-1-オン4‐フェニルシクロヘキサノンTIMTEC-BB SBB008578Phenylcyclohexanone4-Phenylcyclohexanone>4-Phenylcyclohexanone 98%4-Phenylcyclohexane-1-one4-Phenylcyclohexanone, 99%+4-PHENYLCYCLOHEXANONE, 98+%

MFCD000016414-phenylcyclo-hexanone4-Phenylcyclohexanone; NSC 284734-Phenyl-1-cyclohexanone; 4-Phenylcyclohexanone; NSC 28473;NSC28473Enamine_0054964-phenyl-cyclohexan-1-oneSCHEMBL76840

データベース識別子

CAS: 4894-75-1
PubChem CID: 78605
DTXSID: DTXSID80197644
EC Number: 225-517-0
Nikkaji: J80.919E

物性

構造計算による物性

XLogP: 2.1
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 170

実験および物理化学的性質

Chemical ClassesOther Classes -> Aromatic Ketones

SpringerMaterials PropertiesChemical structure

Vapor Pressure0.00233 [mmHg]

Physical DescriptionWhite or cream powder; [Alfa Aesar MSDS]

物理化学的性質

融点: 73 · 73-77 °C (lit.)
沸点: 158 · 158-160°C 16mm
比重(密度): 0.97 g/cm3 · 0.97 g/cm3 (25℃)
屈折率: 1.5363 · 1.5363 (estimate)
闪点: 100 °C · 100°C
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム、メタノール
外見: 結晶性粉末
色: ホワイトからオフホワイト
水溶解度: わずかに溶ける
BRN: 2045904 · 2045904
InChI: InChI=1S/C12H14O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKey: YKAYMASDSHFOGI-UHFFFAOYSA-N
SMILES: C1(=O)CCC(C2=CC=CC=C2)CC1
CAS データベース: 4894 · 4894-75-1(CAS DataBase Reference)

化学的性質

化学的特性white to off-white crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationCyclohexanone, 4-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See Cyclohexanone.

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

安全データ

wgk: 3
hs_code: 29143900
hazard_code: Xi
hazard_note: Irritant
safety_code: 22-24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用4-Phenylcyclohexanone is used in the synthesis of CCR2 antagonists for the treatment of rheumatoid arthritis, atherosclerosis and other disease states. Also used in the preparation of coumarins via dehydrogenation and Heck coupling reactions.

一般的な説明4-Phenylcyclohexanone undergoes Ruthenium-catalyzed reaction with tributylamine to yield 2-butyl-4-phenylcyclohexanone and 2,6-dibutyl-4-phenylcyclohexanone. Wittig reaction of 4-phenylcyclohexanone with (carbethoxymethylene)triphenylphosphorane under microwave irradiation has been investigated.