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Molecule
6,9-Dichloro-2-Methoxyacridine
CAS: 86-38-4 · C14H9Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86-38-4
- Molecular Formula
- C14H9Cl2NO
- Molecular Mass
- 278.14 g/mol
Identifiers
CAS Registry Number
86-38-4
SMILES
COc1ccc2nc3cc(Cl)ccc3c(Cl)c2c1
InChI Key
RYRNQWYNHLLOGX-UHFFFAOYSA-N
InChI
InChI=1S/C14H9Cl2NO/c1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h2-7H,1H3
Names and Synonyms
- 6,9-Dichloro-2-Methoxyacridine Systematic Name
- Acridine, 6,9-dichloro-2-methoxy- Synonym
- 6,9-Dichloro-2-methoxyacridine Synonym
- Halocrin Synonym
- Halocrine Synonym
- 2-Methoxy-6,9-dichloroacridine Synonym
- 3,9-Dichloro-7-methoxyacridine Synonym
- NSC 2095 Synonym
- NSC 2951 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.14 g/mol | CAS Common Chemistry |
| 278.13800000000003 g/mol | RDKit | |
| 278.138 g/mol | RDKit | |
| 278.132 g/mol | chempirical lib | |
| Density | 1.52 g/cm³ | CAS Common Chemistry |
| 1.52 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | ClC=1C=CC=2C(=NC=3C=CC(OC)=CC3C2Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H9Cl2NO/c1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RYRNQWYNHLLOGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-161 °C | CAS Common Chemistry |
| Name | 6,9-Dichloro-2-methoxyacridine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| 21.59 Ų | chempirical lib | |
| LogP | 4.703400000000002 | RDKit |
| 4.7034 | RDKit | |
| Molar Refractivity | 75.82100000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 277.006119268 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 278.14 g/mol; density = 1.520 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H9Cl2NO.
