CAS 138500-85-3|2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane|2-[4-(Bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaboronate|2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,...

基本信息

化学结构

分子式

C₁₃H₁₈BBrO₂

分子量

296.99582

精确质量

296.05832222

电荷

InChI

InChI=1S/C13H18BBrO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-8H,9H2,1-4H3

InChIKey

CBUOGMOTDGNEAW-UHFFFAOYSA-N

Canonic Smiles

BrCc1ccc(cc1)B1OC(C(O1)(C)C)(C)C

Isomeric Smiles

B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CBr

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

4.5751

LogD (pH = 7.4)

4.5751

Log P

4.5751

摩尔折射率

68.5635

极化性

28.45585

极化表面积

18.46

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

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

别名

2-[4-(Bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaboronate2-(4-溴甲基苯基)-4,4,5,5-四甲基-[1,3,2]二氧杂硼烷4-溴甲基苯硼酸频哪醇酯2-(4-Bromomethyl-phenyl)-4,4,5,5-tetramethyl-[1,3,2]dioxaborolane4-Bromomethylphenylboronic acid pinacol ester2-[(4-Bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane4-(Bromomethyl)benzeneboronic acid pinacol ester4-溴甲基苯硼酸频哪酯4-(Bromomethyl)phenylboronic acid pinacol ester2-(4-(Bromomethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane4-(Bromomethyl)benzeneboronic acid, pinacol ester4-(BROMOMETHYL)BENZENEBORONIC ACID PINACOL ESTER

IUPAC传统名

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

名称和标识

数据登录号

CAS号

MDL号

PubChem CID

PubChem SID