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2-(4-Fluorophenyl)Acetyl Chloride
CAS: 459-04-1 | C8H6ClFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
459-04-1
Molecular Formula:
C8H6ClFO
Molecular Mass:
172.59 g/mol
Names and Synonyms:
2-(4-Fluorophenyl)Acetyl Chloride
Benzeneacetyl chloride, 4-fluoro-
Acetyl chloride, (p-fluorophenyl)-
4-Fluorobenzeneacetyl chloride
(p-Fluorophenyl)acetyl chloride
4-Fluorophenylacetyl chloride
2-(4-Fluorophenyl)acetyl chloride
Identifiers:
SMILES:
O=C(Cl)Cc1ccc(F)cc1
InChI:
InChI=1S/C8H6ClFO/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4H,5H2
Key Properties
Boiling Point
102-104 °C @ Press: 12 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.59 g/mol | CAS Common Chemistry |
| 172.58599999999998 g/mol | RDKit | |
| 172.009120712 g/mol | RDKit | |
| Boiling Point | 102-104 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 40.96400000000002 | RDKit |
