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2-[(4-Chlorophenyl)Methoxy]-6-Fluorobenzonitrile
CAS: 175204-10-1 | C14H9ClFNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175204-10-1
Molecular Formula:
C14H9ClFNO
Molecular Mass:
261.68 g/mol
Names and Synonyms:
2-[(4-Chlorophenyl)Methoxy]-6-Fluorobenzonitrile
Benzonitrile, 2-[(4-chlorophenyl)methoxy]-6-fluoro-
2-[(4-Chlorophenyl)methoxy]-6-fluorobenzonitrile
2-Fluoro-6-(4-chlorobenzyloxy)benzonitrile
2-((4-Chlorobenzyl)oxy)-6-fluorobenzonitrile
Identifiers:
SMILES:
N#Cc1c(F)cccc1OCc1ccc(Cl)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 261.68 g/mol | CAS Common Chemistry |
| 261.68299999999994 g/mol | RDKit | |
| 261.035669808 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 |
| LogP | 3.929780000000002 | RDKit |
| Molar Refractivity | 66.89900000000003 | RDKit |
