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Molecule
Methylcholanthrene
CAS: 56-49-5 · C21H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56-49-5
- Molecular Formula
- C21H16
- Molecular Mass
- 268.36 g/mol
Identifiers
CAS Registry Number
56-49-5
SMILES
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3
InChI Key
PPQNQXQZIWHJRB-UHFFFAOYSA-N
InChI
InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3
Names and Synonyms
- Methylcholanthrene Synonym
- Benz[j]aceanthrylene, 1,2-dihydro-3-methyl- Synonym
- Cholanthrene, 3-methyl- Synonym
- 1,2-Dihydro-3-methylbenz[j]aceanthrylene Synonym
- 20-MC Synonym
- 3-MC Synonym
- Methylcholanthrene Synonym
- 20-Methylcholanthrene Synonym
- 3-Methylcholanthrene Synonym
- MCA Synonym
- NSC 21970 Synonym
- 3-Methyl-1,2-dihydrobenzo[j]aceanthrylene Synonym
- 3-Methyl-1,2-dihydrocyclopenta[ij]tetraphene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.36 g/mol | CAS Common Chemistry |
| 268.359 g/mol | RDKit | |
| 270.375 g/mol | chempirical lib | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.28 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylcholanthrene | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)C=CC3=C2C=C4C=CC(=C5C4=C3CC5)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PPQNQXQZIWHJRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179 °C | CAS Common Chemistry |
| Name | 3-Methylcholanthrene | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | 5.553220000000004 | RDKit |
| 5.5532 | RDKit | |
| Molar Refractivity | 91.10500000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 268.125200512 g/mol | RDKit |
| Boiling Point | 280 °C @ 80 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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80
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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 = 268.36 g/mol; density = 1.280 g/mL. Edit any field — others recompute live.
