Back to Search
3-Chloro-4′-Fluoropropiophenone
CAS: 347-93-3 | C9H8ClFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
347-93-3
Molecular Formula:
C9H8ClFO
Molecular Mass:
186.61 g/mol
Names and Synonyms:
3-Chloro-4′-Fluoropropiophenone
1-Propanone, 3-chloro-1-(4-fluorophenyl)-
Propiophenone, 3-chloro-4′-fluoro-
3-Chloro-1-(4-fluorophenyl)-1-propanone
2-Chloroethyl p-fluorophenyl ketone
3-Chloro-4′-fluoropropiophenone
2-(p-Fluorobenzoyl)ethyl chloride
β-Chloro-4′-fluoropropiophenone
1-(3-Chloropropanoyl)-4-fluorobenzene
2-Chloroethyl 4-fluorophenyl ketone
NSC 36072
Identifiers:
SMILES:
O=C(CCCl)c1ccc(F)cc1
InChI:
InChI=1S/C9H8ClFO/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2
Key Properties
Boiling Point
100-103 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
49-50 °C
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 | 186.61 g/mol | CAS Common Chemistry |
| 186.613 g/mol | RDKit | |
| 186.024770776 g/mol | RDKit | |
| Boiling Point | 100-103 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H8ClFO/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AAHQPLJUSLMHHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-50 °C | CAS Common Chemistry |
| Name | 3-Chloro-4′-fluoropropiophenone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.6373000000000006 | RDKit |
| Molar Refractivity | 46.067500000000024 | RDKit |
