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Molecule
1-Ethynyl-4-Fluorobenzene
CAS: 766-98-3 · C8H5F
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 766-98-3
- Molecular Formula
- C8H5F
- Molecular Mass
- 120.13 g/mol
Identifiers
CAS Registry Number
766-98-3
SMILES
C#Cc1ccc(F)cc1
InChI Key
QXSWHQGIEKUBAS-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H
Names and Synonyms
- 1-Ethynyl-4-Fluorobenzene Synonym
- Benzene, 1-ethynyl-4-fluoro- Synonym
- 1-Ethynyl-4-fluorobenzene Synonym
- (p-Fluorophenyl)acetylene Synonym
- (4-Fluorophenyl)acetylene Synonym
- (p-Fluorophenyl)ethyne Synonym
- (4-Fluorophenyl)ethyne Synonym
- 1-Fluoro-4-ethynylbenzene Synonym
- 4-Ethynyl-1-fluorobenzene Synonym
- 4-Ethynylfluorobenzene Synonym
- 4-Fluoroethynylbenzene Synonym
- 2-(4-Fluorophenyl)acetylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.13 g/mol | CAS Common Chemistry |
| 120.12599999999999 g/mol | RDKit | |
| 120.126 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C#C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F/c1-2-7-3-5-8(9)6-4-7/h1,3-6H | CAS Common Chemistry |
| InChI Key | InChIKey=QXSWHQGIEKUBAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 26-27 °C | CAS Common Chemistry |
| Name | 1-Ethynyl-4-fluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.807 | RDKit |
| 1.74 | chempirical lib | |
| Molar Refractivity | 34.33500000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 120.03752838 g/mol | RDKit |
| Boiling Point | 34-35 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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| 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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MW = 120.13 g/mol. Edit any field — others recompute live.
