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| CAS No.: | 6285-05-8 |
|---|---|
| Name: | 4'-Chloropropiophenone |
| Molecular Structure: | |
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| Formula: | C9H9ClO |
| Molecular Weight: | 168.623 |
| Synonyms: | Propiophenone,4'-chloro- (6CI,7CI,8CI);1-(4-Chlorophenyl)-1-propanone;4-Chloropropiophenone;Ethyl p-chlorophenyl ketone;NSC5600;p-Chloropropiophenone;4'-Chloropropiophenone; |
| EINECS: | 228-511-6 |
| Density: | 1.128 g/cm3 |
| Melting Point: | 34-37 °C |
| Boiling Point: | 276.6 °C at 760 mmHg |
| Flash Point: | 123.5 °C |
| Solubility: | insoluble in water |
| Appearance: | crystalline mass |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 17.07000 |
| LogP: | 2.93270 |
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; palladium diacetate; toluene-4-sulfonic acid In water; acetonitrile at 20℃; for 6h; Wacker Oxidation; chemoselective reaction; | 98% |
| Conditions | Yield |
|---|---|
| With aluminum (III) chloride In dichloromethane at 10 - 25℃; for 2h; Solvent; Temperature; Reagent/catalyst; | 96.5% |
| With aluminum (III) chloride at 0 - 60℃; Inert atmosphere; | 87% |
| With aluminium trichloride for 3h; Friedel-Crafts acylation; cooling; | 74% |
1-(4-chlorophenyl)-N-hydroxypropan-1-imine
4'-chloropropiophenone
| Conditions | Yield |
|---|---|
| With cetyltrimethylammonium peroxodisulphate In acetonitrile for 0.366667h; Reflux; | 94% |
p-chlorophenylvinylcarbinol
4'-chloropropiophenone
| Conditions | Yield |
|---|---|
| With 2C25H28N2OP(1-)*2Cl(1-)*2Ru(2+) In tetrahydrofuran at 80℃; for 4h; Inert atmosphere; Schlenk technique; Sealed tube; | 93% |
| With tetrapropylammonium perruthennate; undecan-2-ol In fluorobenzene Isomerization; Heating; | 87% |
| With C13H21Cl2N3PRu(1+)*Cl(1-); potassium carbonate In tetrahydrofuran at 75℃; for 20h; Catalytic behavior; Inert atmosphere; Sealed tube; | 80% |
C10H12ClN3O
4'-chloropropiophenone
| Conditions | Yield |
|---|---|
| With cetyltrimethylammonium peroxodisulphate In acetonitrile for 0.466667h; Reflux; | 90% |
| Conditions | Yield |
|---|---|
| With chlorine[2-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxypyridine](pentamethylcyclopentadienyl)iridium(III) chloride; potassium hydroxide In water at 80℃; Schlenk technique; Inert atmosphere; | 90% |
| With chlorine[2-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxypyridine](pentamethylcyclopentadienyl)iridium(III) chloride; potassium hydroxide In water at 80℃; for 14h; Schlenk technique; Inert atmosphere; chemoselective reaction; | 90% |
4'-chloropropiophenone
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; bromine In dichloromethane; water at 20℃; for 24h; | 89% |
1-(4-chlorophenyl)-1-propanol
4'-chloropropiophenone
| Conditions | Yield |
|---|---|
| With peracetic acid; 4-acetylamino-2,2,6,6-tetramethyl-1-piperidinoxy In acetonitrile at 20℃; for 10h; | 88% |
| With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium acetate; (S)-3-phenyl-2-(phenylamino)propionic acid; copper(ll) bromide In water for 24h; Reflux; Schlenk technique; | 87% |
| With diisopropoxyaluminium trifluoroacetate; 4-nitrobenzaldehdye In benzene for 0.75h; Ambient temperature; | 85% |
| Conditions | Yield |
|---|---|
| With iron(III)-acetylacetonate In tetrahydrofuran at -78℃; | 87% |
| Conditions | Yield |
|---|---|
| With diethylzinc In dichloromethane at 20℃; for 2h; | A 5% B 86% |
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Reported in EPA TSCA Inventory.
The p-Chloropropiophenone with CAS registry number of 6285-05-8 belongs to the classes of Acetophenone Series; Aromatic Propiophenones (substituted); Ketones; Adehydes, Acetals & Ketones; Chlorine Compounds; Carbonyl Compounds. Its EINECS registry number is 228-511-6. This chemical is also known as 1-(4-Chlorophenyl)-1-propanone. Its IUPAC name and systematic name are the same which is called 1-(4-chlorophenyl)propan-1-one.
Physical properties about this chemical are: (1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.88; (4)ACD/LogD (pH 7.4): 2.88; (5)ACD/BCF (pH 5.5): 91.16; (6)ACD/BCF (pH 7.4): 91.16; (7)ACD/KOC (pH 5.5): 879.94; (8)ACD/KOC (pH 7.4): 879.94; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 45.8 cm3; (15)Molar Volume: 149.4 cm3; (16)Surface Tension: 36.8 dyne/cm; (17)Density: 1.128 g/cm3; (18)Flash Point: 123.5 °C; (19)Enthalpy of Vaporization: 51.52 kJ/mol; (20)Boiling Point: 276.6 °C at 760 mmHg; (21)Vapour Pressure: 0.00475 mmHg at 25°C; (22)Refractive index: 1.5325-1.5345.
Preparation: this chemical can be prepared by 1-(4-chloro-phenyl)-2-nitro-propan-1-one. This reaction will need reagent Bu3SnH, catalyst AIBN and solvent benzene. The reaction time is 90 min with reaction temperature of 80 °C. The yield is about 78%.
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Uses of p-Chloropropiophenone: it can be used to produce 2-bromo-1-(4-chloro-phenyl)-propan-1-one at temperature of 5 - 20 °C. This reaction is a kind of Bromination. It will need reagent bromine and solvent acetic acid with reaction time of 1.5 hours. The yield is about 95%.
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When you are using this chemical, please be cautious about it as the following:
Poison by intraperitoneal and intravenous routes. When heated to decomposition it emits toxic fumes of Cl-. This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of 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: O=C(c1ccc(Cl)cc1)CC
(2)InChI: InChI=1/C9H9ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
(3)InChIKey: ADCYRBXQAJXJTD-UHFFFAOYAE
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | National Technical Information Service. Vol. AD277-689, | |
| mouse | LD50 | intravenous | 100mg/kg (100mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04477, |
