Back to Search
4-Chloro-7-Methoxy-2-Phenylquinoline
CAS: 189816-05-5 | C16H12ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
189816-05-5
Molecular Formula:
C16H12ClNO
Molecular Mass:
269.73 g/mol
Names and Synonyms:
4-Chloro-7-Methoxy-2-Phenylquinoline
Quinoline, 4-chloro-7-methoxy-2-phenyl-
4-Chloro-7-methoxy-2-phenylquinoline
4-Chloro-7-methoxy-2-(phenyl)quinoline
Identifiers:
SMILES:
COc1ccc2c(Cl)cc(-c3ccccc3)nc2c1
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
Key Properties
Melting Point
101-101.5 °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 | 269.73 g/mol | CAS Common Chemistry |
| 269.73100000000005 g/mol | RDKit | |
| 269.060741684 g/mol | RDKit | |
| 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 |
| LogP | 4.563800000000003 | RDKit |
| Molar Refractivity | 78.74100000000001 | RDKit |
