4-苯基环己酮

4-Phenylcyclohexanone

HCID 78605CAS 4894-75-1

子结构检索查找相似结构

基本信息

标准SMILES: O=C1CCC(c2ccccc2)CC1
InChIKey: YKAYMASDSHFOGI-UHFFFAOYSA-N
分子式: C12H14O
平均分子量: 174.24 g/mol
单同位素质量: 174.10446507

名称与标识

首选名称: 4-Phenylcyclohexanone
IUPAC: 4-phenylcyclohexan-1-one
中文名: 4-苯基环己酮
英文名: 4-Phenylcyclohexanone
分子式: C12H14O
分子量: 174.24

名称与别名

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

展开更多名称

苯基环己酮苯基环已酮苯基环己基酮4-苯基环乙酮4-苯基环己酮4-苯基环已酮4-苯基环己酮, 98+%4-苯基环己酮, 99%+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

数据库标识

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

性质

结构计算性质

XLogP: 2.1
极性表面积: 17.1 Å²
氢键供体: 0
氢键受体: 1
可旋转键: 1
重原子: 13
形式电荷: 0
复杂度: 170

实验与物化性质

Chemical ClassesOther Classes -> Aromatic Ketones

SpringerMaterials PropertiesChemical structure

Vapor Pressure0.00233 [mmHg]

Physical DescriptionWhite or cream powder; [Alfa Aesar MSDS]

物理化学性质

熔点: 73 · 73-77 °C (lit.)
沸点: 158 · 158-160°C 16mm
密度: 0.97 g/cm3 · 0.97 g/cm3 (25℃)
折射率: 1.5363 · 1.5363 (estimate)
闪点: 100 °C · 100°C
储存条件: Sealed in dry,Room Temperature
溶解度: Chloroform, Methanol
形态: Crystalline Powder
颜色: White to off-white
水溶解性: slightly soluble
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 数据库: 4894 · 4894-75-1(CAS DataBase Reference)

安全与法规

GHS分类

GHS Classification · 5 条

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.