Back to Search
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
Names and Synonyms:
Chrysene
Chrysene
1,2-Benzphenanthrene
Benzo[a]phenanthrene
1,2-Benzophenanthrene
NSC 6175
[4]Phenacene
Identifiers:
SMILES:
c1ccc2c(c1)ccc1c3ccccc3ccc21
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
Key Properties
Boiling Point
448 °C
CAS Common Chemistry
Melting Point
258.2 °C
CAS Common Chemistry
Density
1.27 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 | 228.29 g/mol | CAS Common Chemistry |
| 228.29399999999998 g/mol | RDKit | |
| 228.093900384 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.274 g/cm3 @ Temp: 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 |
| Molar Refractivity | 78.96000000000005 | RDKit |
