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4-[(2-Chloro-6-Fluorophenyl)Methoxy]Benzeneacetonitrile
CAS: 175135-35-0 | C15H11ClFNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175135-35-0
Molecular Formula:
C15H11ClFNO
Molecular Mass:
275.71 g/mol
Names and Synonyms:
4-[(2-Chloro-6-Fluorophenyl)Methoxy]Benzeneacetonitrile
Benzeneacetonitrile, 4-[(2-chloro-6-fluorophenyl)methoxy]-
4-[(2-Chloro-6-fluorophenyl)methoxy]benzeneacetonitrile
2-[4-[(2-Chloro-6-fluorophenyl)methoxy]phenyl]acetonitrile
2-[4-[(2-Chloro-6-fluorobenzyl)oxy]phenyl]acetonitrile
Identifiers:
SMILES:
N#CCc1ccc(OCc2c(F)cccc2Cl)cc1
InChI:
InChI=1S/C15H11ClFNO/c16-14-2-1-3-15(17)13(14)10-19-12-6-4-11(5-7-12)8-9-18/h1-7H,8,10H2
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 | 275.71 g/mol | CAS Common Chemistry |
| 275.051319872 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=CC=C(OCC=2C(F)=CC=CC2Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H11ClFNO/c16-14-2-1-3-15(17)13(14)10-19-12-6-4-11(5-7-12)8-9-18/h1-7H,8,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IMYWPHZDFVUXGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(2-Chloro-6-fluorophenyl)methoxy]benzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| LogP | 4.124180000000003 | RDKit |
| Molar Refractivity | 71.50100000000002 | RDKit |
