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Molecule
2-Fluoro-1,4-Benzenedicarbonitrile
CAS: 1897-53-6 · C8H3FN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1897-53-6
- Molecular Formula
- C8H3FN2
- Molecular Mass
- 146.12 g/mol
Identifiers
CAS Registry Number
1897-53-6
SMILES
N#Cc1ccc(C#N)c(F)c1
InChI Key
DULBJBXBNLVFBI-UHFFFAOYSA-N
InChI
InChI=1S/C8H3FN2/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3H
Names and Synonyms
- 2-Fluoro-1,4-Benzenedicarbonitrile Systematic Name
- 1,4-Benzenedicarbonitrile, 2-fluoro- Synonym
- Terephthalonitrile, fluoro- Synonym
- 2-Fluoro-1,4-benzenedicarbonitrile Synonym
- 2-Fluoroterephthalonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.12 g/mol | CAS Common Chemistry |
| 146.124 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C#N)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H3FN2/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=DULBJBXBNLVFBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121.0-123.5 °C | CAS Common Chemistry |
| Name | 2-Fluoro-1,4-benzenedicarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 1.56906 | RDKit |
| 1.5691 | RDKit | |
| Molar Refractivity | 35.83000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 146.028026316 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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20
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 = 146.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H3FN2.
