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Molecule
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
Identifiers
CAS Registry Number
275-51-4
SMILES
c1ccc2cccc-2cc1
InChI Key
CUFNKYGDVFVPHO-UHFFFAOYSA-N
InChI
InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H
Names and Synonyms
- Azulene Common Name
- Azulene Synonym
- Bicyclo[5.3.0]decapentaene Synonym
- Cyclopentacycloheptene Synonym
- NSC 89248 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.17 g/mol | CAS Common Chemistry |
| 128.17399999999995 g/mol | RDKit | |
| 128.174 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.98771 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Azulene | 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 |
| 2.7914 | RDKit | |
| Molar Refractivity | 43.06400000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 128.062600256 g/mol | RDKit |
| Boiling Point | 135.6 °C @ 1.10000061035156 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 128.17 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8.
