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9-Nitroanthracene
CAS: 602-60-8 | C14H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
602-60-8
Molecular Formula:
C14H9NO2
Molecular Mass:
223.23 g/mol
Names and Synonyms:
9-Nitroanthracene
Anthracene, 9-nitro-
9-Nitroanthracene
5-Nitroanthracene
NSC 47175
Identifiers:
SMILES:
O=[N+]([O-])c1c2ccccc2cc2ccccc12
InChI:
InChI=1S/C14H9NO2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H
Key Properties
Boiling Point
275 °C
CAS Common Chemistry
Melting Point
146 °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 | 223.23 g/mol | CAS Common Chemistry |
| 223.231 g/mol | RDKit | |
| 223.063328528 g/mol | RDKit | |
| Boiling Point | 275 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=2C=CC=CC2C=C3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C14H9NO2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=LSIKFJXEYJIZNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146 °C | CAS Common Chemistry |
| Name | 9-Nitroanthracene | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 3.901200000000002 | RDKit |
| Molar Refractivity | 68.10840000000003 | RDKit |
