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Benzo(E)Pyrene
CAS: 192-97-2 | C20H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
192-97-2
Molecular Formula:
C20H12
Molecular Mass:
252.32 g/mol
Names and Synonyms:
Benzo(E)Pyrene
Benzo[e]pyrene
1,2-Benzpyrene
1,2-Benzopyrene
4,5-Benzpyrene
4,5-Benzopyrene
NSC 89273
Identifiers:
SMILES:
c1ccc2c(c1)c1cccc3ccc4cccc2c4c31
InChI:
InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H
Key Properties
Boiling Point
310-312 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
178-179 °C
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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzo(e)pyrene | CAS Common Chemistry |
| Boiling Point | 310-312 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | C1=CC=C2C(=C1)C3=CC=CC4=CC=C5C=CC=C2C5=C43 | CAS Common Chemistry |
| InChI | InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=TXVHTIQJNYSSKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-179 °C | CAS Common Chemistry |
| Name | Benzo[e]pyrene | CAS Common Chemistry |
| Benzo(e)pyrene | 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 | 87.65200000000004 | RDKit |
