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Molecule
Benzo(E)Pyrene
CAS: 192-97-2 · C20H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 192-97-2
- Molecular Formula
- C20H12
- Molecular Mass
- 252.32 g/mol
Identifiers
CAS Registry Number
192-97-2
SMILES
c1ccc2c(c1)c1cccc3ccc4cccc2c4c31
InChI Key
TXVHTIQJNYSSKO-UHFFFAOYSA-N
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
Names and Synonyms
- Benzo(E)Pyrene Common Name
- Benzo[e]pyrene Synonym
- 1,2-Benzpyrene Synonym
- 1,2-Benzopyrene Synonym
- 4,5-Benzpyrene Synonym
- 4,5-Benzopyrene Synonym
- NSC 89273 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.32 g/mol | CAS Common Chemistry |
| 252.31599999999997 g/mol | RDKit | |
| 252.316 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzo(e)pyrene | 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 |
| 5.7372 | RDKit | |
| Molar Refractivity | 87.65200000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 252.093900384 g/mol | RDKit |
| Boiling Point | 310-312 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 252.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H12.
