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4-Chloro-1-(4-Fluorophenyl)-1-Butanone
CAS: 3874-54-2 | C10H10ClFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3874-54-2
Molecular Formula:
C10H10ClFO
Molecular Mass:
200.64 g/mol
Names and Synonyms:
4-Chloro-1-(4-Fluorophenyl)-1-Butanone
1-Butanone, 4-chloro-1-(4-fluorophenyl)-
Butyrophenone, 4-chloro-4′-fluoro-
4-Chloro-1-(4-fluorophenyl)-1-butanone
p-Fluoro-ω-chlorobutyrophenone
3-(4-Fluorobenzoyl)propyl chloride
4-Chloro-p-fluorobutyrophenone
4-Chloro-1-(p-fluorophenyl)-1-butanone
4-Chloro-4′-fluorobutyrophenone
4-p-Fluorophenyl-4-oxo-1-chlorobutane
ω-Chloro-p-fluorobutyrophenone
γ-Chloro-p-fluorobutyrophenone
3-Chloropropyl 4-fluorophenyl ketone
p-Fluoro-4-chlorobutyrophenone
γ-Chloro-4-fluorobutyrophenone
4-(4-Fluorophenyl)-4-oxobutyl chloride
4-(p-Fluorophenyl)-4-oxobutyl chloride
4-Chloro-1-(p-fluorophenyl)-1-oxobutane
4′-Fluoro-4-chlorobutyrophenone
p-Fluoro-γ-chlorobutyrophenone
3-(p-Fluorobenzoyl)propyl chloride
ω-Chloro-4-fluorobutyrophenone
1-Chloro-4-(4-fluorophenyl)-4-oxobutane
ω-Chloropropyl 4-fluorophenyl ketone
4-Chloro-4′-chlorobutyrophenone
NSC 87082
3-(4-Fluorophenylcarbonyl)-1-chloropropane
Identifiers:
SMILES:
O=C(CCCCl)c1ccc(F)cc1
InChI:
InChI=1S/C10H10ClFO/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2
Key Properties
Boiling Point
136-142 °C @ Press: 6 Torr
CAS Common Chemistry
Melting Point
5-6 °C
CAS Common Chemistry
Density
1.23 g/cm³
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 | 200.64 g/mol | CAS Common Chemistry |
| 200.64000000000001 g/mol | RDKit | |
| 200.04042084 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.2267 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 136-142 °C @ Press: 6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C10H10ClFO/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HXAOUYGZEOZTJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5-6 °C | CAS Common Chemistry |
| Name | 4-Chloro-1-(4-fluorophenyl)-1-butanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.027400000000001 | RDKit |
| Molar Refractivity | 50.68450000000002 | RDKit |
