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Molecule
Benz(A)Anthracene
CAS: 56-55-3 · C18H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56-55-3
- Molecular Formula
- C18H12
- Molecular Mass
- 228.29 g/mol
Identifiers
CAS Registry Number
56-55-3
SMILES
c1ccc2cc3c(ccc4ccccc43)cc2c1
InChI Key
DXBHBZVCASKNBY-UHFFFAOYSA-N
InChI
InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H
Names and Synonyms
- Benz(A)Anthracene Synonym
- Benz[a]anthracene Synonym
- Benzanthrene Synonym
- Benzo[a]anthracene Synonym
- Benzo[b]phenanthrene Synonym
- 2,3-Benzophenanthrene Synonym
- Tetraphene Synonym
- 1,2-Benzanthracene Synonym
- 1,2-Benz[a]anthracene Synonym
- Benzanthracene Synonym
- 1,2-Benzanthrene Synonym
- 1,2-Benzoanthracene Synonym
- Benzoanthracene Synonym
- NSC 30970 Synonym
- Benz(a)anthracenes Synonym
- Anthracenes, benz(a)anthracenes Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.29 g/mol | CAS Common Chemistry |
| 228.29399999999998 g/mol | RDKit | |
| 228.294 g/mol | RDKit | |
| 230.31 g/mol | chempirical lib | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.274 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benz(a)anthracene | CAS Common Chemistry |
| Boiling Point | 437.6 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC=2C=C3C(C=CC=4C=CC=CC43)=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=DXBHBZVCASKNBY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C | CAS Common Chemistry |
| Name | Benzanthracene | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 5.146200000000003 | RDKit |
| 5.1462 | RDKit | |
| Molar Refractivity | 78.96000000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 228.093900384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 228.29 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H12.
