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Acenaphthylene
CAS: 208-96-8 | C12H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
208-96-8
Molecular Formula:
C12H8
Molecular Weight:
152.19599999999994 g/mol
Names and Synonyms:
Acenaphthylene
Acenaphthylene
Cyclopenta[de]naphthalene
NSC 59821
Identifiers:
SMILES:
C1=Cc2cccc3cccc1c23
InChI:
InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.20 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Acenaphthylene | Legacy Database | |
| cas-boiling-point | 265-275 °C | Legacy Database | |
| cas-canonical-smile | C=1C=C2C=CC=C3C=CC(C1)=C23 | Legacy Database | |
| cas-density | 0.8988 g/cm3 @ Temp: 16 °C | Legacy Database | |
| cas-inchi | InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H | Legacy Database | |
| cas-inchi-key | InChIKey=HXGDTGSAIMULJN-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 92-93 °C | Legacy Database | |
| cas-name | Acenaphthylene | Legacy Database | |
| wikipedia-name | Acenaphthylene | Legacy Database | |
| LogP | 3.3236000000000017 | RDKit | |
| Molecular | Molecular Weight | 152.19599999999994 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.062600256 g/mol | RDKit |
| Heavy | Heavy Atom Count | 12 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Molar | Molar Refractivity | 52.87600000000002 | RDKit |
