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Molecule
4-Chloro-6-Fluoro-2-Methylquinoline
CAS: 18529-01-6 · C10H7ClFN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18529-01-6
- Molecular Formula
- C10H7ClFN
- Molecular Mass
- 195.62 g/mol
Identifiers
CAS Registry Number
18529-01-6
SMILES
Cc1cc(Cl)c2cc(F)ccc2n1
InChI Key
GMMVVJJBQBYMNZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H7ClFN/c1-6-4-9(11)8-5-7(12)2-3-10(8)13-6/h2-5H,1H3
Names and Synonyms
- 4-Chloro-6-Fluoro-2-Methylquinoline Systematic Name
- Quinoline, 4-chloro-6-fluoro-2-methyl- Synonym
- Quinaldine, 4-chloro-6-fluoro- Synonym
- 4-Chloro-6-fluoro-2-methylquinoline Synonym
- 4-Chloro-6-fluoroquinaldine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.62 g/mol | CAS Common Chemistry |
| 195.624 g/mol | RDKit | |
| 195.621 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=CC=2N=C(C=C(Cl)C2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H7ClFN/c1-6-4-9(11)8-5-7(12)2-3-10(8)13-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GMMVVJJBQBYMNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-6-fluoro-2-methylquinoline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 3.335720000000002 | RDKit |
| 3.3357 | RDKit | |
| Molar Refractivity | 51.44800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 195.025105124 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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6
5
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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 = 195.62 g/mol. Edit any field — others recompute live.
