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Azulene
CAS: 275-51-4 | C10H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
275-51-4
Molecular Formula:
C10H8
Molecular Weight:
128.17399999999995 g/mol
Names and Synonyms:
Azulene
NSC 89248
Cyclopentacycloheptene
Bicyclo[5.3.0]decapentaene
Azulene
Identifiers:
SMILES:
c1ccc2cccc-2cc1
InChI:
InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 128.17 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Azulene None | Legacy Database |
| cas-boiling-point | 135.6 °C @ Press: 1.10000061035156 Torr None | Legacy Database |
| cas-canonical-smile | C=1C=CC2=CC=CC2=CC1 None | Legacy Database |
| cas-density | 0.98771 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H None | Legacy Database |
| cas-inchi-key | InChIKey=CUFNKYGDVFVPHO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 99 °C None | Legacy Database |
| cas-name | Azulene None | Legacy Database |
| wikipedia-name | Azulene None | Legacy Database |
| LogP | 2.7914000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.17399999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.062600256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.06400000000002 | RDKit |
