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Molecule
Chrysene
CAS: 218-01-9 · C18H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 218-01-9
- Molecular Formula
- C18H12
- Molecular Mass
- 228.29 g/mol
Identifiers
CAS Registry Number
218-01-9
SMILES
c1ccc2c(c1)ccc1c3ccccc3ccc21
InChI Key
WDECIBYCCFPHNR-UHFFFAOYSA-N
InChI
InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H
Names and Synonyms
- Chrysene Synonym
- Chrysene Synonym
- 1,2-Benzphenanthrene Synonym
- Benzo[a]phenanthrene Synonym
- 1,2-Benzophenanthrene Synonym
- NSC 6175 Synonym
- [4]Phenacene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.29 g/mol | CAS Common Chemistry |
| 228.29399999999998 g/mol | RDKit | |
| 228.294 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.274 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chrysene | CAS Common Chemistry |
| Boiling Point | 448 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)C=CC=3C=4C=CC=CC4C=CC23 | CAS Common Chemistry |
| InChI | InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=WDECIBYCCFPHNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 258.2 °C | CAS Common Chemistry |
| Name | Chrysene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.146200000000003 | RDKit |
| 5.1462 | RDKit | |
| Molar Refractivity | 78.96000000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 228.093900384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 228.29 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H12.
