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Molecule
3-Chloro-2,6-Difluorobenzeneacetonitrile
CAS: 261762-55-4 · C8H4ClF2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 261762-55-4
- Molecular Formula
- C8H4ClF2N
- Molecular Mass
- 187.58 g/mol
Identifiers
CAS Registry Number
261762-55-4
SMILES
N#CCc1c(F)ccc(Cl)c1F
InChI Key
NGGMFXRCXFGDMP-UHFFFAOYSA-N
InChI
InChI=1S/C8H4ClF2N/c9-6-1-2-7(10)5(3-4-12)8(6)11/h1-2H,3H2
Names and Synonyms
- 3-Chloro-2,6-Difluorobenzeneacetonitrile Synonym
- Benzeneacetonitrile, 3-chloro-2,6-difluoro- Synonym
- 3-Chloro-2,6-difluorobenzeneacetonitrile Synonym
- 2-(3-Chloro-2,6-difluorophenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.58 g/mol | CAS Common Chemistry |
| 187.57599999999996 g/mol | RDKit | |
| 187.576 g/mol | RDKit | |
| 187.573 g/mol | chempirical lib | |
| Canonical SMILES | N#CCC=1C(F)=CC=C(Cl)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4ClF2N/c9-6-1-2-7(10)5(3-4-12)8(6)11/h1-2H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NGGMFXRCXFGDMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-2,6-difluorobenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.684280000000001 | RDKit |
| 2.6843 | RDKit | |
| Molar Refractivity | 40.685 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 187.000033248 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 |
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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 = 187.58 g/mol. Edit any field — others recompute live.
