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Molecule
2-Chloro-6-Fluorobenzonitrile
CAS: 668-45-1 · C7H3ClFN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 668-45-1
- Molecular Formula
- C7H3ClFN
- Molecular Mass
- 155.56 g/mol
Identifiers
CAS Registry Number
668-45-1
SMILES
N#Cc1c(F)cccc1Cl
InChI Key
XPTAYRHLHAFUOS-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClFN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
Names and Synonyms
- 2-Chloro-6-Fluorobenzonitrile Synonym
- Benzonitrile, 2-chloro-6-fluoro- Synonym
- 2-Chloro-6-fluorobenzonitrile Synonym
- 2-Chloro-6-fluorocyanobenzene Synonym
- 2-Fluoro-6-chlorobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.56 g/mol | CAS Common Chemistry |
| 155.55899999999997 g/mol | RDKit | |
| 155.559 g/mol | RDKit | |
| 155.556 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C(F)=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClFN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=XPTAYRHLHAFUOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56-59 °C | CAS Common Chemistry |
| Name | 2-Chloro-6-fluorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.3507800000000003 | RDKit |
| 2.3508 | RDKit | |
| Molar Refractivity | 36.12500000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 154.993804996 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.
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MW = 155.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3ClFN.
