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Molecule
2,4-Dichloro-5-Fluorobenzonitrile
CAS: 128593-93-1 · C7H2Cl2FN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 128593-93-1
- Molecular Formula
- C7H2Cl2FN
- Molecular Mass
- 190.00 g/mol
Identifiers
CAS Registry Number
128593-93-1
SMILES
N#Cc1cc(F)c(Cl)cc1Cl
InChI Key
XZBZWBDTFUFZSU-UHFFFAOYSA-N
InChI
InChI=1S/C7H2Cl2FN/c8-5-2-6(9)7(10)1-4(5)3-11/h1-2H
Names and Synonyms
- 2,4-Dichloro-5-Fluorobenzonitrile Systematic Name
- Benzonitrile, 2,4-dichloro-5-fluoro- Synonym
- 2,4-Dichloro-5-fluorobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.00 g/mol | CAS Common Chemistry |
| 190.00400000000002 g/mol | RDKit | |
| 190.004 g/mol | RDKit | |
| 189.998 g/mol | chempirical lib | |
| Name | 2,4-Dichloro-5-fluorobenzonitrile | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC(F)=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H2Cl2FN/c8-5-2-6(9)7(10)1-4(5)3-11/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=XZBZWBDTFUFZSU-UHFFFAOYSA-N | 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 | 3.00418 | RDKit |
| 3.0042 | RDKit | |
| Molar Refractivity | 41.135000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 188.954832644 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
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 190.00 g/mol. Edit any field — others recompute live.
