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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
Names and Synonyms:
Benz(E)Acephenanthrylene
Benz[e]acephenanthrylene
Benzo[e]fluoranthene
3,4-Benzofluoranthene
Benzo[b]fluoranthene
3,4-Benz[e]acephenanthrylene
3,4-Benzfluoranthene
2,3-Benzfluoranthene
NSC 89265
BbF
Identifiers:
SMILES:
c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13
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
Key Properties
Boiling Point
481 °C
CAS Common Chemistry
Melting Point
168 °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 | 252.32 g/mol | CAS Common Chemistry |
| 252.31599999999997 g/mol | RDKit | |
| 252.093900384 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 |
| 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 |
| Molar Refractivity | 85.88400000000003 | RDKit |
