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Molecule
4-Chloro-1-(4-Fluorophenyl)-1-Butanone
CAS: 3874-54-2 · C10H10ClFO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3874-54-2
- Molecular Formula
- C10H10ClFO
- Molecular Mass
- 200.64 g/mol
Identifiers
CAS Registry Number
3874-54-2
SMILES
O=C(CCCCl)c1ccc(F)cc1
InChI Key
HXAOUYGZEOZTJO-UHFFFAOYSA-N
InChI
InChI=1S/C10H10ClFO/c11-7-1-2-10(13)8-3-5-9(12)6-4-8/h3-6H,1-2,7H2
Names and Synonyms
- 4-Chloro-1-(4-Fluorophenyl)-1-Butanone Synonym
- 1-Butanone, 4-chloro-1-(4-fluorophenyl)- Synonym
- Butyrophenone, 4-chloro-4′-fluoro- Synonym
- 4-Chloro-1-(4-fluorophenyl)-1-butanone Synonym
- p-Fluoro-ω-chlorobutyrophenone Synonym
- 3-(4-Fluorobenzoyl)propyl chloride Synonym
- 4-Chloro-p-fluorobutyrophenone Synonym
- 4-Chloro-1-(p-fluorophenyl)-1-butanone Synonym
- 4-Chloro-4′-fluorobutyrophenone Synonym
- 4-p-Fluorophenyl-4-oxo-1-chlorobutane Synonym
- ω-Chloro-p-fluorobutyrophenone Synonym
- γ-Chloro-p-fluorobutyrophenone Synonym
- 3-Chloropropyl 4-fluorophenyl ketone Synonym
- p-Fluoro-4-chlorobutyrophenone Synonym
- γ-Chloro-4-fluorobutyrophenone Synonym
- 4-(4-Fluorophenyl)-4-oxobutyl chloride Synonym
- 4-(p-Fluorophenyl)-4-oxobutyl chloride Synonym
- 4-Chloro-1-(p-fluorophenyl)-1-oxobutane Synonym
- 4′-Fluoro-4-chlorobutyrophenone Synonym
- p-Fluoro-γ-chlorobutyrophenone Synonym
- 3-(p-Fluorobenzoyl)propyl chloride Synonym
- ω-Chloro-4-fluorobutyrophenone Synonym
- 1-Chloro-4-(4-fluorophenyl)-4-oxobutane Synonym
- ω-Chloropropyl 4-fluorophenyl ketone Synonym
- 4-Chloro-4′-chlorobutyrophenone Synonym
- NSC 87082 Synonym
- 3-(4-Fluorophenylcarbonyl)-1-chloropropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.64 g/mol | CAS Common Chemistry |
| 200.64000000000001 g/mol | RDKit | |
| 200.637 g/mol | chempirical lib | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.2267 g/cm3 @ 20 °C | 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 |
| 3.0274 | RDKit | |
| 3.09 | chempirical lib | |
| Molar Refractivity | 50.68450000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 200.04042084 g/mol | RDKit |
| Boiling Point | 136-142 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 200.64 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
