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Perylene
CAS: 198-55-0 | C20H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
198-55-0
Molecular Formula:
C20H12
Molecular Mass:
252.32 g/mol
Names and Synonyms:
Perylene
Perylene
Dibenz[de,kl]anthracene
peri-Dinaphthalene
α-Perylene
NSC 6512
Identifiers:
SMILES:
c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChI:
InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H
Key Properties
Boiling Point
497 °C
CAS Common Chemistry
Melting Point
273-274 °C
CAS Common Chemistry
Density
1.35 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 | 252.32 g/mol | CAS Common Chemistry |
| 252.31599999999997 g/mol | RDKit | |
| 252.093900384 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.35 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perylene | CAS Common Chemistry |
| Boiling Point | 497 °C | CAS Common Chemistry |
| Canonical SMILES | C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54 | CAS Common Chemistry |
| InChI | InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=CSHWQDPOILHKBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 273-274 °C | CAS Common Chemistry |
| Name | Perylene | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.737200000000003 | RDKit |
| Molar Refractivity | 87.65200000000003 | RDKit |
