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Molecule
4-Fluorobenzonitrile
CAS: 1194-02-1 · C7H4FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1194-02-1
- Molecular Formula
- C7H4FN
- Molecular Mass
- 121.11 g/mol
Identifiers
CAS Registry Number
1194-02-1
SMILES
N#Cc1ccc(F)cc1
InChI Key
AEKVBBNGWBBYLL-UHFFFAOYSA-N
InChI
InChI=1S/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H
Names and Synonyms
- 4-Fluorobenzonitrile Systematic Name
- 4-Fluorobenzonitrile Synonym
- Benzonitrile, 4-fluoro- Synonym
- Benzonitrile, p-fluoro- Synonym
- p-Fluorobenzonitrile Synonym
- p-Cyanofluorobenzene Synonym
- 1-Cyano-4-fluorobenzene Synonym
- 4-Fluorocyanobenzene Synonym
- 4-Cyanofluorobenzene Synonym
- p-Fluorophenyl cyanide Synonym
- NSC 88330 Synonym
- Para-fluorobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.11 g/mol | CAS Common Chemistry |
| 121.11399999999998 g/mol | RDKit | |
| 121.114 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.32 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 188.8 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4FN/c8-7-3-1-6(5-9)2-4-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=AEKVBBNGWBBYLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34.8 °C | CAS Common Chemistry |
| Name | 4-Fluorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.6973799999999999 | RDKit |
| 1.6974 | RDKit | |
| Molar Refractivity | 31.115 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 121.032777348 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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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Quick conversion
MW = 121.11 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4FN.
