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Molecule
4-Chloro-7-Fluoro-6-Methoxy-3-Quinolinecarbonitrile
CAS: 622369-40-8 · C11H6ClFN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 622369-40-8
- Molecular Formula
- C11H6ClFN2O
- Molecular Mass
- 236.63 g/mol
Identifiers
CAS Registry Number
622369-40-8
SMILES
COc1cc2c(Cl)c(C#N)cnc2cc1F
InChI Key
PNVRUIFACIJUKH-UHFFFAOYSA-N
InChI
InChI=1S/C11H6ClFN2O/c1-16-10-2-7-9(3-8(10)13)15-5-6(4-14)11(7)12/h2-3,5H,1H3
Names and Synonyms
- 4-Chloro-7-Fluoro-6-Methoxy-3-Quinolinecarbonitrile Synonym
- 3-Quinolinecarbonitrile, 4-chloro-7-fluoro-6-methoxy- Synonym
- 4-Chloro-7-fluoro-6-methoxy-3-quinolinecarbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.63 g/mol | CAS Common Chemistry |
| 236.633 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CN=C2C=C(F)C(OC)=CC2=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C11H6ClFN2O/c1-16-10-2-7-9(3-8(10)13)15-5-6(4-14)11(7)12/h2-3,5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PNVRUIFACIJUKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-7-fluoro-6-methoxy-3-quinolinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 45.91 Ų | RDKit |
| LogP | 2.907580000000001 | RDKit |
| 2.9076 | RDKit | |
| Molar Refractivity | 57.978000000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 236.015268712 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 236.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H6ClFN2O.
