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Molecule
Benzo(A)Pyrene
CAS: 50-32-8 · C20H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50-32-8
- Molecular Formula
- C20H12
- Molecular Mass
- 252.32 g/mol
Identifiers
CAS Registry Number
50-32-8
SMILES
c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
InChI Key
FMMWHPNWAFZXNH-UHFFFAOYSA-N
InChI
InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
Names and Synonyms
- Benzo(A)Pyrene Common Name
- Benzo[a]pyrene Synonym
- 3,4-Benzpyrene Synonym
- 3,4-Benzopyrene Synonym
- Benzopyrene Synonym
- Benz[a]pyrene Synonym
- 3,4-Benz[a]pyrene Synonym
- 6,7-Benzopyrene Synonym
- 4,5-Benzpyrene Synonym
- Benzo[d,e,f]chrysene Synonym
- 3,4-Benzpyrene (carcinogen) Synonym
- BaP Synonym
- NSC 21914 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 | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.351 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzo(a)pyrene | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)C=C3C=CC4=CC=CC=5C=CC2=C3C45 | CAS Common Chemistry |
| InChI | InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=FMMWHPNWAFZXNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179-179.3 °C | CAS Common Chemistry |
| Name | Benzo[a]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
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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; density = 1.350 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H12.
