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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 Mass:
128.17 g/mol
Names and Synonyms:
Azulene
Azulene
Bicyclo[5.3.0]decapentaene
Cyclopentacycloheptene
NSC 89248
Identifiers:
SMILES:
c1ccc2cccc-2cc1
InChI:
InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H
Key Properties
Boiling Point
135.6 °C @ Press: 1.10000061035156 Torr
CAS Common Chemistry
Melting Point
99 °C
CAS Common Chemistry
Density
0.99 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.17 g/mol | CAS Common Chemistry |
| 128.17399999999995 g/mol | RDKit | |
| 128.062600256 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.98771 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Azulene | CAS Common Chemistry |
| Boiling Point | 135.6 °C @ Press: 1.10000061035156 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=CC=CC2=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=CUFNKYGDVFVPHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99 °C | CAS Common Chemistry |
| Name | Azulene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.7914000000000003 | RDKit |
| Molar Refractivity | 43.06400000000002 | RDKit |
