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1-Ethynyl-4-Fluorobenzene
CAS: 766-98-3 | C8H5F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
766-98-3
Molecular Formula:
C8H5F
Molecular Weight:
120.12599999999999 g/mol
Names and Synonyms:
1-Ethynyl-4-Fluorobenzene
Benzene, 1-ethynyl-4-fluoro-
1-Ethynyl-4-fluorobenzene
(p-Fluorophenyl)acetylene
(4-Fluorophenyl)acetylene
(p-Fluorophenyl)ethyne
(4-Fluorophenyl)ethyne
1-Fluoro-4-ethynylbenzene
4-Ethynyl-1-fluorobenzene
4-Ethynylfluorobenzene
4-Fluoroethynylbenzene
2-(4-Fluorophenyl)acetylene
Identifiers:
SMILES:
C#Cc1ccc(F)cc1
InChI:
InChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 120.13 g/mol | Legacy Database |
| cas-boiling-point | 34-35 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | FC1=CC=C(C#C)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H None | Legacy Database |
| cas-inchi-key | InChIKey=QXSWHQGIEKUBAS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 26-27 °C None | Legacy Database |
| cas-name | 1-Ethynyl-4-fluorobenzene None | Legacy Database |
| LogP | 1.807 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.12599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.03752838 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.33500000000001 | RDKit |
