Back to Search
Molecule
Benz(E)Acephenanthrylene
CAS: 205-99-2 · C20H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 205-99-2
- Molecular Formula
- C20H12
- Molecular Mass
- 252.32 g/mol
Identifiers
CAS Registry Number
205-99-2
SMILES
c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13
InChI Key
FTOVXSOBNPWTSH-UHFFFAOYSA-N
InChI
InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H
Names and Synonyms
- Benz(E)Acephenanthrylene Synonym
- Benz[e]acephenanthrylene Synonym
- Benzo[e]fluoranthene Synonym
- 3,4-Benzofluoranthene Synonym
- Benzo[b]fluoranthene Synonym
- 3,4-Benz[e]acephenanthrylene Synonym
- 3,4-Benzfluoranthene Synonym
- 2,3-Benzfluoranthene Synonym
- NSC 89265 Synonym
- BbF Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.32 g/mol | CAS Common Chemistry |
| 252.31599999999997 g/mol | RDKit | |
| 252.316 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benz(e)acephenanthrylene | CAS Common Chemistry |
| Boiling Point | 481 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53 | CAS Common Chemistry |
| InChI | InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=FTOVXSOBNPWTSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168 °C | CAS Common Chemistry |
| Name | Benz[e]acephenanthrylene | 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 | 5.640400000000003 | RDKit |
| 5.6404 | RDKit | |
| Molar Refractivity | 85.88400000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 252.093900384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 252.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H12.
