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Pyrene
CAS: 129-00-0 | C16H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129-00-0
Molecular Formula:
C16H10
Molecular Mass:
202.26 g/mol
Names and Synonyms:
Pyrene
Pyrene
Benzo[def]phenanthrene
NSC 17534
NSC 66449
Identifiers:
SMILES:
c1cc2ccc3cccc4ccc(c1)c2c34
InChI:
InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
Key Properties
Boiling Point
404 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
151.2 °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 | 202.26 g/mol | CAS Common Chemistry |
| 202.25599999999997 g/mol | RDKit | |
| 202.07825032 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.271 g/cm3 @ Temp: 23 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pyrene | CAS Common Chemistry |
| Boiling Point | 404 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34 | CAS Common Chemistry |
| InChI | InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=BBEAQIROQSPTKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151.2 °C | CAS Common Chemistry |
| Name | Pyrene | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 4.584000000000002 | RDKit |
| Molar Refractivity | 70.14600000000003 | RDKit |
