Back to Search
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
Names and Synonyms:
Benzo(A)Pyrene
Benzo[a]pyrene
3,4-Benzpyrene
3,4-Benzopyrene
Benzopyrene
Benz[a]pyrene
3,4-Benz[a]pyrene
6,7-Benzopyrene
4,5-Benzpyrene
Benzo[d,e,f]chrysene
3,4-Benzpyrene (carcinogen)
BaP
NSC 21914
Identifiers:
SMILES:
c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
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
Key Properties
Boiling Point
310-312 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
179-179.3 °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 |
| 1.351 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzo(a)pyrene | CAS Common Chemistry |
| Boiling Point | 310-312 °C @ Press: 10 Torr | 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 |
| 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 |
| Molar Refractivity | 87.65200000000004 | RDKit |
