CAS 30071-93-3|1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-one|3',5'-Bis(trifluoromethyl)acetophenone|1-[3,5-bis(trifluoromethyl)phenyl]ethanone|1-[3,5-di(trifluoromethyl)phenyl]ethan-1-one|3′,5′-双(...

基本信息

化学结构

分子式

C₁₀H₆F₆O

分子量

256.1444592

精确质量

256.03228413

电荷

InChI

InChI=1S/C10H6F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-4H,1H3

InChIKey

MCYCSIKSZLARBD-UHFFFAOYSA-N

Canonic Smiles

CC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

Isomeric Smiles

O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C

计算属性

JChem

Acid pKa

15.82855

质子受体

质子供体

LogD (pH = 5.5)

3.2865903

LogD (pH = 7.4)

3.2865903

Log P

3.2865903

摩尔折射率

48.4082

极化性

16.891235

极化表面积

17.07

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

IUPAC标准名

1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-one

别名

3',5'-Bis(trifluoromethyl)acetophenone1-[3,5-di(trifluoromethyl)phenyl]ethan-1-one3′,5′-双(三氟甲基)苯乙酮3′,5′-Bis(trifluoromethyl)acetophenone3',5'-Bis(trifluoromethyl)acetophenone 98%1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-one5-Acetyl-alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-m-xylene1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-one3',5'--双(三氟甲基)苯乙酮1-(3,5-Bis(trifluoroMethyl)phenyl)ethanone3',5'-Bis(trifluoromethyl)acetophenone

IUPAC传统名

1-[3,5-bis(trifluoromethyl)phenyl]ethanone

名称和标识

数据登录号

CAS号

MDL号

PubChem SID

EC号