CAS 100124-06-9|{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}boronic acid|8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-ylboronic acid|Dibenzofuran-4-boronic aci...

基本信息

化学结构

分子式

C₁₂H₉BO₃

分子量

212.00906

精确质量

212.06447455

电荷

InChI

InChI=1S/C12H9BO3/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7,14-15H

InChIKey

ZXHUJRZYLRVVNP-UHFFFAOYSA-N

Canonic Smiles

OB(c1cccc2c1oc1c2cccc1)O

Isomeric Smiles

o1c2c(c3c1cccc3)cccc2B(O)O

计算属性

JChem

Acid pKa

8.196068

质子受体

质子供体

LogD (pH = 5.5)

3.0123312

LogD (pH = 7.4)

2.9490705

Log P

3.0132

摩尔折射率

55.7723

极化性

25.507502

极化表面积

53.6

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

{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}boronic acid {8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}boronic acid {8-oxatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}boronic acid

IUPAC传统名

8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-ylboronic acid 8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylboronic acid 8-oxatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylboronic acid

别名

Dibenzofuran-4-boronic acid二苯并呋喃-4-硼酸4-(Dibenzofuranyl)boronic acid4-Dibenzofuranboronic acid4-二苯并呋喃硼酸dibenzo[b,d]furan-4-ylboronic acid二苯并呋喃-4-硼酸Dibenzofuran-4-boronic acid

名称和标识

数据登录号

CAS号

Beilstein号

MDL号

EC号

PubChem SID