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Molecule
9-Chloroacridine
CAS: 1207-69-8 · C13H8ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1207-69-8
- Molecular Formula
- C13H8ClN
- Molecular Mass
- 213.67 g/mol
Identifiers
CAS Registry Number
1207-69-8
SMILES
Clc1c2ccccc2nc2ccccc12
InChI Key
BPXINCHFOLVVSG-UHFFFAOYSA-N
InChI
InChI=1S/C13H8ClN/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
Names and Synonyms
- 9-Chloroacridine Synonym
- Acridine, 9-chloro- Synonym
- 9-Chloroacridine Synonym
- NSC 51950 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.67 g/mol | CAS Common Chemistry |
| 213.66699999999997 g/mol | RDKit | |
| 213.667 g/mol | RDKit | |
| 213.664 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=2C=CC=CC2N=C3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8ClN/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=BPXINCHFOLVVSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121 °C | CAS Common Chemistry |
| Name | 9-Chloroacridine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 4.041400000000002 | RDKit |
| 4.0414 | RDKit | |
| Molar Refractivity | 64.25900000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 213.034526936 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 = 213.67 g/mol. Edit any field — others recompute live.
