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Molecule
4-Chloro-7-Methoxy-2-Phenylquinoline
CAS: 189816-05-5 · C16H12ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 189816-05-5
- Molecular Formula
- C16H12ClNO
- Molecular Mass
- 269.73 g/mol
Identifiers
CAS Registry Number
189816-05-5
SMILES
COc1ccc2c(Cl)cc(-c3ccccc3)nc2c1
InChI Key
BAZSITKSXXHTNS-UHFFFAOYSA-N
InChI
InChI=1S/C16H12ClNO/c1-19-12-7-8-13-14(17)10-15(18-16(13)9-12)11-5-3-2-4-6-11/h2-10H,1H3
Names and Synonyms
- 4-Chloro-7-Methoxy-2-Phenylquinoline Systematic Name
- Quinoline, 4-chloro-7-methoxy-2-phenyl- Synonym
- 4-Chloro-7-methoxy-2-phenylquinoline Synonym
- 4-Chloro-7-methoxy-2-(phenyl)quinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.73 g/mol | CAS Common Chemistry |
| 269.73100000000005 g/mol | RDKit | |
| 269.731 g/mol | RDKit | |
| 269.728 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(N=C2C=C(OC)C=CC12)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12ClNO/c1-19-12-7-8-13-14(17)10-15(18-16(13)9-12)11-5-3-2-4-6-11/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BAZSITKSXXHTNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101-101.5 °C | CAS Common Chemistry |
| Name | 4-Chloro-7-methoxy-2-phenylquinoline | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| 21.59 Ų | chempirical lib | |
| LogP | 4.563800000000003 | RDKit |
| 4.5638 | RDKit | |
| Molar Refractivity | 78.74100000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 269.060741684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 269.73 g/mol. Edit any field — others recompute live.
