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Molecule
2-Chloro-6-Fluorobenzeneacetonitrile
CAS: 75279-55-9 · C8H5ClFN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75279-55-9
- Molecular Formula
- C8H5ClFN
- Molecular Mass
- 169.59 g/mol
Identifiers
CAS Registry Number
75279-55-9
SMILES
N#CCc1c(F)cccc1Cl
InChI Key
ZGSAFMIRVLOISC-UHFFFAOYSA-N
InChI
InChI=1S/C8H5ClFN/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2
Names and Synonyms
- 2-Chloro-6-Fluorobenzeneacetonitrile Systematic Name
- Benzeneacetonitrile, 2-chloro-6-fluoro- Synonym
- 2-Chloro-6-fluorobenzeneacetonitrile Synonym
- 2-Chloro-6-fluorophenylacetonitrile Synonym
- 2-Chloro-6-fluorobenzyl cyanide Synonym
- 2-(2-Chloro-6-fluorophenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.59 g/mol | CAS Common Chemistry |
| 169.58599999999998 g/mol | RDKit | |
| 169.586 g/mol | RDKit | |
| 169.583 g/mol | chempirical lib | |
| Canonical SMILES | N#CCC=1C(F)=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H5ClFN/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZGSAFMIRVLOISC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-6-fluorobenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.545180000000001 | RDKit |
| 2.5452 | RDKit | |
| Molar Refractivity | 40.72700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 169.00945506 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| 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.
External Resources
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MW = 169.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5ClFN.
