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Molecule
3-Aminofluoranthene
CAS: 2693-46-1 · C16H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2693-46-1
- Molecular Formula
- C16H11N
- Molecular Mass
- 217.27 g/mol
Identifiers
CAS Registry Number
2693-46-1
SMILES
Nc1ccc2c3c(cccc13)-c1ccccc1-2
InChI Key
VHGJAFIHUSTRGB-UHFFFAOYSA-N
InChI
InChI=1S/C16H11N/c17-15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H,17H2
Names and Synonyms
- 3-Aminofluoranthene Systematic Name
- 3-Fluoranthenamine Synonym
- 3-Aminofluoranthene Synonym
- 4-Aminofluoranthene Synonym
- 4-Fluoranthenamine Synonym
- NSC 57469 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.27 g/mol | CAS Common Chemistry |
| 217.27100000000002 g/mol | RDKit | |
| 217.271 g/mol | RDKit | |
| Canonical SMILES | NC=1C=CC=2C3=CC=CC=C3C4=CC=CC1C42 | CAS Common Chemistry |
| InChI | InChI=1S/C16H11N/c17-15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H,17H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VHGJAFIHUSTRGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-117 °C | CAS Common Chemistry |
| Name | 3-Aminofluoranthene | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 4.069400000000002 | RDKit |
| 4.0694 | RDKit | |
| Molar Refractivity | 72.79040000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 217.089149352 g/mol | RDKit |
| Boiling Point | 280-290 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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
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MW = 217.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H11N.
