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Cas Database |
| Name |
4-Chlorophenylacetone |
EINECS | 226-986-4 |
| CAS No. | 5586-88-9 | Density | 1.14 g/cm3 |
| PSA | 17.07000 | LogP | 2.47150 |
| Solubility | N/A | Melting Point |
6-8 °C |
| Formula | C9H9ClO | Boiling Point | 236.5 °C at 760 mmHg |
| Molecular Weight | 168.623 | Flash Point | 116.3 °C |
| Transport Information | N/A | Appearance | Clear light yellow liquid |
| Safety | 24/25 | Risk Codes | 22-52 |
| Molecular Structure |
|
Hazard Symbols | Xn |
| Synonyms |
2-Propanone,(p-chlorophenyl)- (6CI,7CI);2-Propanone, 1-(p-chlorophenyl)- (8CI);p-Chlorophenyl-2-propanone;(p-Chlorophenyl)acetone;1-(4-Chlorophenyl)acetone;1-(4-Chlorophenyl)propan-2-one;1-(p-Chlorophenyl)-2-propanone;4-Chlorobenzylmethyl ketone;Methyl p-chlorobenzyl ketone;NSC 22985;p-Chlorobenzyl methylketone; |
Article Data | 72 |
4-Chlorophenylacetone Synthetic route
- 820-71-3
methallyl acetate
- 1073-69-4
N-4-chlorophenylhydrazine
A
- 1621652-06-9
3-(4-chlorophenyl)-2-hydroperoxy-2-methylpropyl acetate
B
- 5586-88-9
1-(4-chlorophenyl)propan-2-one
| Conditions | Yield |
|---|---|
| With manganese(IV) oxide; acetic acid In acetonitrile at 23℃; for 1h; | A n/a B 100% |
- 1073-69-4
N-4-chlorophenylhydrazine
- 126-98-7
methacrylonitrile
A
- 1621652-17-2
3-(4-chlorophenyl)-2-hydroperoxy-2-methylpropanenitrile
B
- 5586-88-9
1-(4-chlorophenyl)propan-2-one
| Conditions | Yield |
|---|---|
| With manganese(IV) oxide; acetic acid In acetonitrile at 23℃; for 1h; | A n/a B 100% |
- 1163136-86-4
1-chloro-4-(2-nitro-1(Z)-propenyl)benzene
- 5586-88-9
1-(4-chlorophenyl)propan-2-one
| Conditions | Yield |
|---|---|
| With formaldehyd In 1,4-dioxane; perchloric acid; dichloromethane for 0.333333h; Ambient temperature; | 93% |
| With formaldehyd In perchloric acid; dichloromethane for 0.333333h; Product distribution; Ambient temperature; chemical and electrochemical reduction; further nitro alkenes, further reagents; | 93% |
| With aluminium; nickel dichloride In tetrahydrofuran Substitution; | 89% |
| With sodium hypophosphite; nickel In ethanol; acetate buffer; water at 60℃; for 3h; pH=5; | 47% |
| Conditions | Yield |
|---|---|
| Stage #1: 1-chloro-4-(1-methylethenyl)-benzene With ammonium iodide; water; sodium dodecyl-sulfate for 0.5h; Stage #2: With Oxone at 20℃; for 7h; regioselective reaction; | 86% |
| With [hydroxy(tosyloxy)iodo]benzene In methanol at 20℃; for 1h; | 80% |
| With Oxone; iodine In 1,2-dimethoxyethane; water at 20℃; for 3h; regioselective reaction; | 80% |
| Conditions | Yield |
|---|---|
| With diethylzinc In dichloromethane at 20℃; for 2h; | A 5% B 86% |
| Conditions | Yield |
|---|---|
| With ethyl nitrite; potassium carbonate In acetone at 0 - 20℃; for 3.5h; | 80.2% |
| With tert.-butylnitrite; water; salicylic acid In acetonitrile at 20℃; for 3h; Inert atmosphere; Schlenk technique; | 62% |
| With hydrogenchloride; tin; tin(ll) chloride; sodium nitrite In water; N,N-dimethyl-formamide; acetone at 0 - 20℃; Reagent/catalyst; Meerwein Arylation; | 51% |
- 98236-14-7
1-Chloro-4-(2-iodo-1-methoxy-1-methyl-ethyl)-benzene
- 5586-88-9
1-(4-chlorophenyl)propan-2-one
| Conditions | Yield |
|---|---|
| With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0℃; for 1h; | 80% |
- 1198184-09-6
4-chlorophenyl 1H-imidazole-1-sulfonate
- 67-64-1
acetone
- 5586-88-9
1-(4-chlorophenyl)propan-2-one
| Conditions | Yield |
|---|---|
| With palladium diacetate; caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In 1,4-dioxane at 60℃; for 24h; Inert atmosphere; chemoselective reaction; | 79% |
- 108-22-5
Isopropenyl acetate
- 673-41-6
p-chlorobenzenediazonium tetrafluoroborate
- 5586-88-9
1-(4-chlorophenyl)propan-2-one
| Conditions | Yield |
|---|---|
| With tetrakis(pentafluorophenyl)porphyrin In nitromethane; N,N-dimethyl-formamide at 0℃; for 2h; Sealed tube; Inert atmosphere; Darkness; Irradiation; | 76% |
| With potassium acetate In water; acetone at 20℃; | 70% |
- 50337-50-3
2-(4'-chlorophenyl)-3-methyloxirane
B
- 5586-88-9
1-(4-chlorophenyl)propan-2-one
| Conditions | Yield |
|---|---|
| Stage #1: 2-(4'-chlorophenyl)-3-methyloxirane With boron trifluoride diethyl etherate In dichloromethane at -20℃; for 0.166667h; Stage #2: With water; sodium hydrogencarbonate In dichloromethane optical yield given as %de; stereoselective reaction; | A 76% B 6% |
4-Chlorophenylacetone Specification
The 4-Chlorophenylacetone with CAS registry number of 5586-88-9 is also known as p-Chlorophenyl-2-propanone. The IUPAC name is 1-(4-Chlorophenyl)propan-2-one. It belongs to product categories of Aromatic Ketones (substituted). Its EINECS registry number is 226-986-4. In addition, the formula is C9H9ClO and the molecular weight is 168.62. This chemical is a clear light yellow liquid that stable at normal temperature and pressure and should be sealed in cool, dry place without light. During usint it, avoid contact with skin and eyes.
Physical properties about 4-Chlorophenylacetone are: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.03; (4)ACD/LogD (pH 7.4): 2.03; (5)ACD/BCF (pH 5.5): 20.7; (6)ACD/BCF (pH 7.4): 20.7; (7)ACD/KOC (pH 5.5): 304.47; (8)ACD/KOC (pH 7.4): 304.47; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.525; (12)Molar Refractivity: 45.35 cm3; (13)Molar Volume: 147.8 cm3; (14)Surface Tension: 36.9 dyne/cm; (15)Density: 1.14 g/cm3; (16)Flash Point: 116.3 °C; (17)Enthalpy of Vaporization: 47.33 kJ/mol; (18)Boiling Point: 236.5 °C at 760 mmHg; (19)Vapour Pressure: 0.0471 mmHg at 25 °C.
Preparation of 4-Chlorophenylacetone: it is prepared by reaction of 1-bromo-4-chloro-benzene with 2-acetoxy-propene. The reaction needs reagent tributyltin methoxide, catalyst dichlorobis(tri-o-tolylphosphine)palladium and solvent toluene at the temperature of 100 °C for 5 hours. The yield is about 73 %.
Uses of 4-Chlorophenylacetone: it is used to produce 1-(4-chloro-phenyl)-2-methyl-propan-2-ol by reaction with methyllithium. The reaction occurs with reagent diethyl ether and the yield is about 79 %.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(=O)CC1=CC=C(C=C1)Cl
2. InChI: InChI=1S/C9H9ClO/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5H,6H2,1H3
3. InChIKey: WEJRYKSUUFKMBC-UHFFFAOYSA-N
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