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Molecule
2-[(4-Chlorophenyl)Methoxy]-6-Fluorobenzonitrile
CAS: 175204-10-1 · C14H9ClFNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175204-10-1
- Molecular Formula
- C14H9ClFNO
- Molecular Mass
- 261.68 g/mol
Identifiers
CAS Registry Number
175204-10-1
SMILES
N#Cc1c(F)cccc1OCc1ccc(Cl)cc1
InChI Key
UCZCRTPNBWBCBM-UHFFFAOYSA-N
InChI
InChI=1S/C14H9ClFNO/c15-11-6-4-10(5-7-11)9-18-14-3-1-2-13(16)12(14)8-17/h1-7H,9H2
Names and Synonyms
- 2-[(4-Chlorophenyl)Methoxy]-6-Fluorobenzonitrile Synonym
- Benzonitrile, 2-[(4-chlorophenyl)methoxy]-6-fluoro- Synonym
- 2-[(4-Chlorophenyl)methoxy]-6-fluorobenzonitrile Synonym
- 2-Fluoro-6-(4-chlorobenzyloxy)benzonitrile Synonym
- 2-((4-Chlorobenzyl)oxy)-6-fluorobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.68 g/mol | CAS Common Chemistry |
| 261.68299999999994 g/mol | RDKit | |
| 261.683 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(F)=CC=CC1OCC2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H9ClFNO/c15-11-6-4-10(5-7-11)9-18-14-3-1-2-13(16)12(14)8-17/h1-7H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UCZCRTPNBWBCBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[(4-Chlorophenyl)methoxy]-6-fluorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 3.929780000000002 | RDKit |
| 3.9298 | RDKit | |
| Molar Refractivity | 66.89900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 261.035669808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 261.68 g/mol. Edit any field — others recompute live.
