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7,12-Dimethylbenz(A)Anthracene
CAS: 57-97-6 | C20H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57-97-6
Molecular Formula:
C20H16
Molecular Mass:
256.35 g/mol
Names and Synonyms:
7,12-Dimethylbenz(A)Anthracene
Benz[a]anthracene, 7,12-dimethyl-
7,12-Dimethylbenz[a]anthracene
DMBA
7,12-DMBA
9,10-Dimethyl-1,2-benzanthracene
9,10-Dimethyl-1,2-benz[a]anthracene
DMBA (pharmaceutical)
NSC 408823
DMBAn
Identifiers:
SMILES:
Cc1c2ccccc2c(C)c2c1ccc1ccccc12
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
Key Properties
Melting Point
123.5 °C
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 | 256.35 g/mol | CAS Common Chemistry |
| 256.348 g/mol | RDKit | |
| 256.125200512 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 |
| 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 |
| Molar Refractivity | 88.43400000000005 | RDKit |
