CAS 5397-82-0|8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-4-carbaldehyde|Dibenzo[b,d]furan-2-carbaldehyde|8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-4-carbaldehyde...

General Information

Structure

Molecular Formula

C₁₃H₈O₂

Molecular Mass

196.20142

Exact Mass

196.0524295

Charge

InChI

InChI=1S/C13H8O2/c14-8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)15-13/h1-8H

InChIKey

OVJMIWIVPWPZMN-UHFFFAOYSA-N

Canonic Smiles

O=Cc1ccc2c(c1)c1ccccc1o2

Isomeric Smiles

c12c(oc3c1cccc3)ccc(c2)C=O

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.8637495

LogD (pH = 7.4)

2.8637495

Log P

2.8637495

Molar Refractivity

57.8108

Polarizability

24.220837

Polar Surface Area

30.21

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Dibenzo[b,d]furan-2-carbaldehydeDibenzo[b,d]furan-2-carboxaldehyde 97%

IUPAC name

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

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number

Registration numbers

Properties