Back to Search
3-Aminofluoranthene
CAS: 2693-46-1 | C16H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2693-46-1
Molecular Formula:
C16H11N
Molecular Mass:
217.27 g/mol
Names and Synonyms:
3-Aminofluoranthene
3-Fluoranthenamine
3-Aminofluoranthene
4-Aminofluoranthene
4-Fluoranthenamine
NSC 57469
Identifiers:
SMILES:
Nc1ccc2c3c(cccc13)-c1ccccc1-2
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
Key Properties
Boiling Point
280-290 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
115-117 °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 | 217.27 g/mol | CAS Common Chemistry |
| 217.27100000000002 g/mol | RDKit | |
| 217.089149352 g/mol | RDKit | |
| Boiling Point | 280-290 °C @ Press: 10 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 72.79040000000002 | RDKit |
