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Molecule
Acridine, Hydrochloride (1:1)
CAS: 17784-47-3 · C13H10ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17784-47-3
- Molecular Formula
- C13H10ClN
- Molecular Mass
- 215.68 g/mol
Identifiers
CAS Registry Number
17784-47-3
SMILES
Cl.c1ccc2nc3ccccc3cc2c1
InChI Key
XUESTGHCVFYOLL-UHFFFAOYSA-N
InChI
InChI=1S/C13H9N.ClH/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;/h1-9H;1H
Names and Synonyms
- Acridine, Hydrochloride (1:1) Synonym
- Acridine, hydrochloride (1:1) Synonym
- Acridine, hydrochloride Synonym
- Acridinium chloride Synonym
- Acridine monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.68 g/mol | CAS Common Chemistry |
| 215.68300000000002 g/mol | RDKit | |
| 215.683 g/mol | RDKit | |
| Canonical SMILES | Cl.N=1C=2C=CC=CC2C=C3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9N.ClH/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;/h1-9H;1H | CAS Common Chemistry |
| InChI Key | InChIKey=XUESTGHCVFYOLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acridine, hydrochloride (1:1) | 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 | 3.809800000000002 | RDKit |
| 3.8098 | RDKit | |
| Molar Refractivity | 66.49700000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 215.050177 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 215.68 g/mol. Edit any field — others recompute live.
