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Molecule
6-Aminochrysene
CAS: 2642-98-0 · C18H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2642-98-0
- Molecular Formula
- C18H13N
- Molecular Mass
- 243.31 g/mol
Identifiers
CAS Registry Number
2642-98-0
SMILES
Nc1cc2c3ccccc3ccc2c2ccccc12
InChI Key
KIVUHCNVDWYUNP-UHFFFAOYSA-N
InChI
InChI=1S/C18H13N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H,19H2
Names and Synonyms
- 6-Aminochrysene Synonym
- 6-Chrysenamine Synonym
- 6-Aminochrysene Synonym
- Chrysenex Synonym
- Chrysonex Synonym
- NSC 80186 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.31 g/mol | CAS Common Chemistry |
| 243.309 g/mol | RDKit | |
| Canonical SMILES | NC1=CC=2C=3C=CC=CC3C=CC2C=4C=CC=CC14 | CAS Common Chemistry |
| InChI | InChI=1S/C18H13N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H,19H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KIVUHCNVDWYUNP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210.5 °C | CAS Common Chemistry |
| Name | 6-Aminochrysene | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 4.728400000000002 | RDKit |
| 4.7284 | RDKit | |
| Molar Refractivity | 83.37240000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 243.104799416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 243.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H13N.
