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Molecule
2-(4-Fluorophenyl)Acetyl Chloride
CAS: 459-04-1 · C8H6ClFO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 459-04-1
- Molecular Formula
- C8H6ClFO
- Molecular Mass
- 172.59 g/mol
Identifiers
CAS Registry Number
459-04-1
SMILES
O=C(Cl)Cc1ccc(F)cc1
InChI Key
SIOJFYRPBYGHOO-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClFO/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4H,5H2
Names and Synonyms
- 2-(4-Fluorophenyl)Acetyl Chloride Systematic Name
- Benzeneacetyl chloride, 4-fluoro- Synonym
- Acetyl chloride, (p-fluorophenyl)- Synonym
- 4-Fluorobenzeneacetyl chloride Synonym
- (p-Fluorophenyl)acetyl chloride Synonym
- 4-Fluorophenylacetyl chloride Synonym
- 2-(4-Fluorophenyl)acetyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.59 g/mol | CAS Common Chemistry |
| 172.58599999999998 g/mol | RDKit | |
| 172.586 g/mol | RDKit | |
| 172.583 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)CC1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClFO/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SIOJFYRPBYGHOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(4-Fluorophenyl)acetyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.1336000000000004 | RDKit |
| 2.1336 | RDKit | |
| 2.31 | chempirical lib | |
| Molar Refractivity | 40.96400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 172.009120712 g/mol | RDKit |
| Boiling Point | 102-104 °C @ 12 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.
External Resources
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MW = 172.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6ClFO.
1-(4-Chloro-2-Fluorophenyl)Ethanone
CAS 175711-83-8
1-(3-Chloro-4-Fluorophenyl)Ethanone
CAS 2923-66-2
1-(2-Chloro-5-Fluorophenyl)Ethanone
CAS 2965-16-4
Benzeneacetyl chloride, 2-fluoro-
CAS 451-81-0
Ethanone, 2-chloro-1-(4-fluorophenyl)-
CAS 456-04-2
Ethanone, 1-(2-chloro-4-fluorophenyl)-
CAS 700-35-6
