CAS 445303-09-3|2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane|4-Chloro-3-(trifluoromethyl)benzeneboronic acid, pinacol ester|2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-di...

基本信息

化学结构

分子式

C₁₃H₁₅BClF₃O₂

分子量

306.5162096

精确质量

306.08057246

电荷

InChI

InChI=1S/C13H15BClF3O2/c1-11(2)12(3,4)20-14(19-11)8-5-6-10(15)9(7-8)13(16,17)18/h5-7H,1-4H3

InChIKey

VBNMWVUQPRYIIM-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc(cc1C(F)(F)F)B1OC(C(O1)(C)C)(C)C

Isomeric Smiles

B1(c2cc(c(cc2)Cl)C(F)(F)F)OC(C(O1)(C)C)(C)C

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

5.3012

LogD (pH = 7.4)

5.3012

Log P

5.3012

摩尔折射率

66.4916

极化性

27.028494

极化表面积

18.46

可自由旋转的化学键

里宾斯基五规则

false

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC传统名

2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

别名

4-Chloro-3-(trifluoromethyl)benzeneboronic acid, pinacol ester2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotrifluoride2-[4-Chloro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane4-CHLORO-3-TRIFLUOROMETHYLPHENYLBORONIC ACID, PINACOL ESTER

IUPAC标准名

2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

名称和标识

数据登录号

MDL号

CAS号

PubChem SID

PubChem CID