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Molecule
7,12-Dimethylbenz(A)Anthracene
CAS: 57-97-6 · C20H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57-97-6
- Molecular Formula
- C20H16
- Molecular Mass
- 256.35 g/mol
Identifiers
CAS Registry Number
57-97-6
SMILES
Cc1c2ccccc2c(C)c2c1ccc1ccccc12
InChI Key
ARSRBNBHOADGJU-UHFFFAOYSA-N
InChI
InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3
Names and Synonyms
- 7,12-Dimethylbenz(A)Anthracene Synonym
- Benz[a]anthracene, 7,12-dimethyl- Synonym
- 7,12-Dimethylbenz[a]anthracene Synonym
- DMBA Synonym
- 7,12-DMBA Synonym
- 9,10-Dimethyl-1,2-benzanthracene Synonym
- 9,10-Dimethyl-1,2-benz[a]anthracene Synonym
- DMBA (pharmaceutical) Synonym
- NSC 408823 Synonym
- DMBAn Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.35 g/mol | CAS Common Chemistry |
| 256.348 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/7,12-Dimethylbenz(a)anthracene | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)C=CC=3C2=C(C=4C=CC=CC4C3C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ARSRBNBHOADGJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123.5 °C | CAS Common Chemistry |
| Name | 7,12-Dimethylbenz[a]anthracene | 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 | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.763040000000005 | RDKit |
| 5.763 | RDKit | |
| Molar Refractivity | 88.43400000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 256.125200512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 256.35 g/mol. Edit any field — others recompute live.
