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Molecule
4-[(2-Chloro-6-Fluorophenyl)Methoxy]Benzeneacetonitrile
CAS: 175135-35-0 · C15H11ClFNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175135-35-0
- Molecular Formula
- C15H11ClFNO
- Molecular Mass
- 275.71 g/mol
Identifiers
CAS Registry Number
175135-35-0
SMILES
N#CCc1ccc(OCc2c(F)cccc2Cl)cc1
InChI Key
IMYWPHZDFVUXGJ-UHFFFAOYSA-N
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
Names and Synonyms
- 4-[(2-Chloro-6-Fluorophenyl)Methoxy]Benzeneacetonitrile Synonym
- Benzeneacetonitrile, 4-[(2-chloro-6-fluorophenyl)methoxy]- Synonym
- 4-[(2-Chloro-6-fluorophenyl)methoxy]benzeneacetonitrile Synonym
- 2-[4-[(2-Chloro-6-fluorophenyl)methoxy]phenyl]acetonitrile Synonym
- 2-[4-[(2-Chloro-6-fluorobenzyl)oxy]phenyl]acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.71 g/mol | CAS Common Chemistry |
| 275.707 g/mol | chempirical lib | |
| 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 |
| 33.02 Ų | RDKit | |
| LogP | 4.124180000000003 | RDKit |
| 4.1242 | RDKit | |
| Molar Refractivity | 71.50100000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 275.051319872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 275.71 g/mol. Edit any field — others recompute live.
