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Molecule
3-Fluorobenzonitrile
CAS: 403-54-3 · C7H4FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 403-54-3
- Molecular Formula
- C7H4FN
- Molecular Mass
- 121.11 g/mol
Identifiers
CAS Registry Number
403-54-3
SMILES
N#Cc1cccc(F)c1
InChI Key
JZTPKAROPNTQQV-UHFFFAOYSA-N
InChI
InChI=1S/C7H4FN/c8-7-3-1-2-6(4-7)5-9/h1-4H
Names and Synonyms
- 3-Fluorobenzonitrile Synonym
- Benzonitrile, 3-fluoro- Synonym
- Benzonitrile, m-fluoro- Synonym
- 3-Fluorobenzonitrile Synonym
- m-Fluorobenzonitrile Synonym
- m-Cyanofluorobenzene Synonym
- m-Fluorobenzonitrile Synonym
- NSC 88310 Synonym
- 3-Fluorobenzenenitrile 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 | |
| Boiling Point | 182.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=CC=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4FN/c8-7-3-1-2-6(4-7)5-9/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=JZTPKAROPNTQQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -16 °C | CAS Common Chemistry |
| Name | 3-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
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
External Resources
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MW = 121.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4FN.
