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Molecule
4-Chloro-2-Fluorobenzeneacetonitrile
CAS: 75279-53-7 · C8H5ClFN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75279-53-7
- Molecular Formula
- C8H5ClFN
- Molecular Mass
- 169.59 g/mol
Identifiers
CAS Registry Number
75279-53-7
SMILES
N#CCc1ccc(Cl)cc1F
InChI Key
RTQOANCZEAIDEZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H5ClFN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2
Names and Synonyms
- 4-Chloro-2-Fluorobenzeneacetonitrile Systematic Name
- Benzeneacetonitrile, 4-chloro-2-fluoro- Synonym
- 4-Chloro-2-fluorobenzeneacetonitrile Synonym
- (4-Chloro-2-fluorophenyl)acetonitrile Synonym
- 2-(4-Chloro-2-fluorophenyl)acetonitrile Synonym
- 2-(2-Fluoro-4-chlorophenyl)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#CCC1=CC=C(Cl)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5ClFN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RTQOANCZEAIDEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-2-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 | 40.727000000000004 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
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 169.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5ClFN.
