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Molecule
Dibenz(A,H)Anthracene
CAS: 53-70-3 · C22H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53-70-3
- Molecular Formula
- C22H14
- Molecular Mass
- 278.35 g/mol
Identifiers
CAS Registry Number
53-70-3
SMILES
c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12
InChI Key
LHRCREOYAASXPZ-UHFFFAOYSA-N
InChI
InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H
Names and Synonyms
- Dibenz(A,H)Anthracene Synonym
- Dibenz[a,h]anthracene Synonym
- DBA Synonym
- 1,2:5,6-Dibenzanthracene Synonym
- Dibenzo[a,h]anthracene Synonym
- 1,2:5,6-Dibenz[a]anthracene Synonym
- 1,2:5,6-Benzanthracene Synonym
- 1,2:5,6-Dibenzoanthracene Synonym
- 1,2:5,6-Dibenzanthracen Synonym
- NSC 22433 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.35 g/mol | CAS Common Chemistry |
| 278.354 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.282 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dibenz(a,h)anthracene | CAS Common Chemistry |
| Boiling Point | 524 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H | CAS Common Chemistry |
| InChI Key | InChIKey=LHRCREOYAASXPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 266 °C | CAS Common Chemistry |
| Name | Dibenz[a,h]anthracene | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 6.299400000000003 | RDKit |
| 6.2994 | RDKit | |
| Molar Refractivity | 96.46600000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 278.109550448 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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| 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 = 278.35 g/mol; density = 1.280 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H14.
