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Molecule
4-Chloro-2,5-Difluorobenzonitrile
CAS: 135748-35-5 · C7H2ClF2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 135748-35-5
- Molecular Formula
- C7H2ClF2N
- Molecular Mass
- 173.55 g/mol
Identifiers
CAS Registry Number
135748-35-5
SMILES
N#Cc1cc(F)c(Cl)cc1F
InChI Key
OMVDTUXOHXQKML-UHFFFAOYSA-N
InChI
InChI=1S/C7H2ClF2N/c8-5-2-6(9)4(3-11)1-7(5)10/h1-2H
Names and Synonyms
- 4-Chloro-2,5-Difluorobenzonitrile Systematic Name
- Benzonitrile, 4-chloro-2,5-difluoro- Synonym
- 4-Chloro-2,5-difluorobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.55 g/mol | CAS Common Chemistry |
| 173.549 g/mol | RDKit | |
| 173.546 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=C(F)C(Cl)=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H2ClF2N/c8-5-2-6(9)4(3-11)1-7(5)10/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=OMVDTUXOHXQKML-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-2,5-difluorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.4898800000000003 | RDKit |
| 2.4899 | RDKit | |
| Molar Refractivity | 36.083 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.984383184 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 |
|---|
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 = 173.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H2ClF2N.
