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Molecule
3-Fluorobenzeneacetonitrile
CAS: 501-00-8 · C8H6FN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 501-00-8
- Molecular Formula
- C8H6FN
- Molecular Mass
- 135.14 g/mol
Identifiers
CAS Registry Number
501-00-8
SMILES
N#CCc1cccc(F)c1
InChI Key
DEJPYROXSVVWIE-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
Names and Synonyms
- 3-Fluorobenzeneacetonitrile Synonym
- Benzeneacetonitrile, 3-fluoro- Synonym
- Acetonitrile, (m-fluorophenyl)- Synonym
- 3-Fluorobenzeneacetonitrile Synonym
- 3-Fluorobenzyl cyanide Synonym
- (m-Fluorophenyl)acetonitrile Synonym
- (3-Fluorophenyl)acetonitrile Synonym
- m-Fluorobenzyl cyanide Synonym
- m-Fluorobenzyl nitrile Synonym
- NSC 88318 Synonym
- 2-(3-Fluorophenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.14 g/mol | CAS Common Chemistry |
| 135.141 g/mol | RDKit | |
| Canonical SMILES | N#CCC=1C=CC=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DEJPYROXSVVWIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluorobenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.89178 | RDKit |
| 1.8918 | RDKit | |
| Molar Refractivity | 35.717000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 135.048427412 g/mol | RDKit |
| Boiling Point | 124-126 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 135.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6FN.
