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Cas Database |
| Name |
Ethanone,1-(2-chloro-4-fluorophenyl)- |
EINECS | -0 |
| CAS No. | 700-35-6 | Density | 1.258 g/cm3 |
| PSA | 17.07000 | LogP | 2.68170 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C8H6ClFO | Boiling Point | 203.4 °C at 760 mmHg |
| Molecular Weight | 172.586 | Flash Point | 76.8 °C |
| Transport Information | N/A | Appearance | Clear colourless to light yellow liquid |
| Safety | 26-36/37/39 | Risk Codes | 22-36/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Acetophenone,2'-chloro-4'-fluoro- (7CI,8CI);1-(2-Chloro-4-fluorophenyl)ethanone;2-Chloro-4-fluorophenyl methyl ketone;2'-Chloro-4'-fluoroacetophenone; |
Article Data | 4 |
Ethanone,1-(2-chloro-4-fluorophenyl)- Synthetic route
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at -78 - 0℃; for 5.5h; | 98.42% |
- 112108-68-6
1-(2-chloro-4-fluorophenyl)ethan-1-ol
- 700-35-6
2'-chloro-4'-fluoroacetophenone
| Conditions | Yield |
|---|---|
| With bromopentacarbonylmanganese(I); N-methyl-N,N-di(2-pyridylmethyl)amine; acetone; sodium t-butanolate In toluene at 90℃; for 24h; Inert atmosphere; Schlenk technique; Darkness; | 26% |
| Conditions | Yield |
|---|---|
| With aluminium trichloride In carbon disulfide Heating; |
| Conditions | Yield |
|---|---|
| With aluminium trichloride In carbon disulfide Heating; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine / dichloromethane / 3 h / 15 °C 2: tetrahydrofuran / 5.5 h / -78 - 0 °C View Scheme |
| Conditions | Yield |
|---|---|
| Stage #1: 4-n-butylphenol With potassium carbonate In N,N-dimethyl-formamide at 50℃; for 0.5h; Stage #2: 2'-chloro-4'-fluoroacetophenone In N,N-dimethyl-formamide at 115℃; Inert atmosphere; | 100% |
- 700-35-6
2'-chloro-4'-fluoroacetophenone
- 112108-68-6
1-(2-chloro-4-fluorophenyl)ethan-1-ol
| Conditions | Yield |
|---|---|
| With methanol; sodium tetrahydroborate at 0 - 15℃; for 3h; | 97.81% |
| With methanol; sodium tetrahydroborate at 0 - 20℃; for 1.16667h; | 0.4 g |
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 120℃; for 2.5h; | 91.3% |
- 700-35-6
2'-chloro-4'-fluoroacetophenone
- 106-48-9
4-chloro-phenol
- 119851-28-4
1-(2-chloro-4-(4-chlorophenoxy)phenyl)-ethan-1-one
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 115℃; for 8h; | 90% |
| With potassium carbonate In N,N-dimethyl-formamide for 48h; Reflux; |
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 100℃; for 3h; | 89.4% |
Ethanone,1-(2-chloro-4-fluorophenyl)- Specification
The Ethanone,1-(2-chloro-4-fluorophenyl)-, with CAS registry number 700-35-6, belongs to the following product categories: (1)Aromatic Acetophenones & Derivatives (substituted); (2)Adehydes, Acetals & Ketones; (3)Chlorine Compounds; (4)Fluorine Compounds. It has the systematic name of 1-(2-chloro-4-fluoro-phenyl)ethanone. And its IUPAC name is the same one.
Physical properties of Ethanone,1-(2-chloro-4-fluorophenyl)-: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.742; (4)ACD/LogD (pH 7.4): 2.742; (5)ACD/BCF (pH 5.5): 71.416; (6)ACD/BCF (pH 7.4): 71.416; (7)ACD/KOC (pH 5.5): 738.852; (8)ACD/KOC (pH 7.4): 738.852; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 41.17 cm3; (15)Molar Volume: 137.124 cm3; (16)Polarizability: 16.321×10-24cm3; (17)Surface Tension: 35.814 dyne/cm; (18)Enthalpy of Vaporization: 43.962 kJ/mol; (19)Vapour Pressure: 0.278 mmHg at 25°C.
Uses of Ethanone,1-(2-chloro-4-fluorophenyl)-: it can be used to produce (2-chloro-4-fluoro-phenyl)-oxo-acetaldehyde. This reaction will need reagent SeO2 and solvents dioxane, H2O. The reaction time is 4 hour(s). The yield is about 76%.
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When you are using this chemical, please be cautious about it as the following:
The Ethanone,1-(2-chloro-4-fluorophenyl)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection and do not breathe dust. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)c1ccc(cc1Cl)F
(2)InChI: InChI=1/C8H6ClFO/c1-5(11)7-3-2-6(10)4-8(7)9/h2-4H,1H3
(3)InChIKey: CSEMGLVHVZRXQF-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C8H6ClFO/c1-5(11)7-3-2-6(10)4-8(7)9/h2-4H,1H3
(5)Std. InChIKey: CSEMGLVHVZRXQF-UHFFFAOYSA-N
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