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...

General Information

Structure

Molecular Formula

C₁₂H₉BO₃

Molecular Mass

212.00906

Exact Mass

212.06447455

Charge

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

Calculated Properties

JChem

Acid pKa

8.196068

H Acceptors

H Donor

LogD (pH = 5.5)

3.0123312

LogD (pH = 7.4)

2.9490705

Log P

3.0132

Molar Refractivity

55.7723

Polarizability

25.507502

Polar Surface Area

53.6

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

{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 Traditional name

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

Synonyms

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

Names and Identifiers

Registration numbers

CAS Number

Beilstein Number

MDL Number

EC Number

PubChem SID