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Molecule
2-(3-Chlorophenyl)-4-Quinolinecarboxylic Acid
CAS: 20389-10-0 · C16H10ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20389-10-0
- Molecular Formula
- C16H10ClNO2
- Molecular Mass
- 283.71 g/mol
Identifiers
CAS Registry Number
20389-10-0
SMILES
O=C(O)c1cc(-c2cccc(Cl)c2)nc2ccccc12
InChI Key
QPDXYIKQOBZSGQ-UHFFFAOYSA-N
InChI
InChI=1S/C16H10ClNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9H,(H,19,20)
Names and Synonyms
- 2-(3-Chlorophenyl)-4-Quinolinecarboxylic Acid Synonym
- 4-Quinolinecarboxylic acid, 2-(3-chlorophenyl)- Synonym
- Cinchoninic acid, 2-(m-chlorophenyl)- Synonym
- 2-(3-Chlorophenyl)-4-quinolinecarboxylic acid Synonym
- 2-(3-Chlorophenyl)quinoline-4-carboxylic acid Synonym
- NSC 123857 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.71 g/mol | CAS Common Chemistry |
| 283.714 g/mol | RDKit | |
| 283.711 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC(=NC=2C=CC=CC21)C=3C=CC=C(Cl)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H10ClNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9H,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=QPDXYIKQOBZSGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 244-246 °C | CAS Common Chemistry |
| Name | 2-(3-Chlorophenyl)-4-quinolinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| 49.66 Ų | chempirical lib | |
| LogP | 4.253400000000003 | RDKit |
| 4.2534 | RDKit | |
| Molar Refractivity | 79.14830000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 283.04000623999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 283.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H10ClNO2.
