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3-Fluorobenzeneacetonitrile
CAS: 501-00-8 | C8H6FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
501-00-8
Molecular Formula:
C8H6FN
Molecular Weight:
135.141 g/mol
Names and Synonyms:
3-Fluorobenzeneacetonitrile
Benzeneacetonitrile, 3-fluoro-
Acetonitrile, (m-fluorophenyl)-
3-Fluorobenzeneacetonitrile
3-Fluorobenzyl cyanide
(m-Fluorophenyl)acetonitrile
(3-Fluorophenyl)acetonitrile
m-Fluorobenzyl cyanide
m-Fluorobenzyl nitrile
NSC 88318
2-(3-Fluorophenyl)acetonitrile
Identifiers:
SMILES:
N#CCc1cccc(F)c1
InChI:
InChI=1S/C8H6FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.141 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.048427412 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.89178 | RDKit |
| molecular_mass | 135.14 g/mol | Legacy Database |
| cas-boiling-point | 124-126 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | N#CCC=1C=CC=C(F)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H6FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=DEJPYROXSVVWIE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Fluorobenzeneacetonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.717000000000006 | RDKit |
