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Cas Database |
| Name |
3-Chloropropiophenone |
EINECS | 213-317-6 |
| CAS No. | 936-59-4 | Density | 1.132 g/cm3 |
| PSA | 17.07000 | LogP | 2.49820 |
| Solubility | insoluble in water | Melting Point |
48-50 °C(lit.) |
| Formula | C9H9ClO | Boiling Point | 263.3 °C at 760 mmHg |
| Molecular Weight | 168.623 | Flash Point | 127 °C |
| Transport Information | N/A | Appearance | faintly yellow to tan crystalline powder |
| Safety | 37/39-26 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Propiophenone,3-chloro- (7CI,8CI);1-Phenyl-3-chloro-1-propanone;2-Chloroethyl phenylketone;3-Chloro-1-phenyl-1-propanone;NSC 227202;NSC37238;b-Chloroethyl phenyl ketone;b-Chloropropiophenone;w-Chloropropiophenone; |
Article Data | 57 |
3-Chloropropiophenone Synthetic route
| Conditions | Yield |
|---|---|
| With aluminum (III) chloride In dichloromethane at 0 - 20℃; Inert atmosphere; | 100% |
| aluminium trichloride; nitromethane In carbon disulfide for 2h; Product distribution; Mechanism; Ambient temperature; further Friedel-Crafts catalysts, further arenes, further haloacid chlorides; variation of temperature and time; | 88% |
| aluminium trichloride; nitromethane In carbon disulfide for 2h; Ambient temperature; | 88% |
| Conditions | Yield |
|---|---|
| With Oxone; potassium bromide In dichloromethane; water at 20℃; for 24h; visible light irradiation; | 97% |
- 18776-12-0
3-chloro-1-phenyl-propan-1-ol
- 936-59-4
3-chloropropiophenone
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; acetic acid; sodium bromide In water at 60℃; for 2h; Inert atmosphere; | 93% |
| With dipotassium peroxodisulfate; V2O5/TiO2 In water; acetonitrile at 80℃; Sealed tube; Green chemistry; | 88% |
| With oxone; C18H17IN2O7PolS(1-)*Na(1+); tetra(n-butyl)ammonium hydrogensulfate In acetonitrile at 70℃; for 18h; Reagent/catalyst; Solvent; Sealed tube; Green chemistry; | 84% |
| With sodium dichromate; sulfuric acid |
| Conditions | Yield |
|---|---|
| With iron(II) acetylacetonate; Triethoxysilane In tert-butyl alcohol at 20℃; for 24h; regioselective reaction; | 90% |
| With tris(1-phenylbutane-1,3-dionato)iron(III); phenylsilane In ethanol at 20℃; for 6.5h; Reagent/catalyst; Wacker Oxidation; | 81% |
| With iron(III) chloride; tetraphenylsilane In tert-butyl alcohol at 80℃; for 24h; | 90 %Chromat. |
| Conditions | Yield |
|---|---|
| With Triphenylphosphine oxide In dichloromethane at 20℃; for 2h; | 88% |
| With hydrogenchloride; diethyl ether |
- 29526-96-3
1-phenylcyclopropan-1-ol
- 936-59-4
3-chloropropiophenone
| Conditions | Yield |
|---|---|
| With manganese(II) triflate; tetrabutylammonium acetate; acetic acid; magnesium chloride In acetonitrile at 25℃; for 3.5h; Inert atmosphere; Electrochemical reaction; Sealed tube; | 54% |
| Conditions | Yield |
|---|---|
| 51% |
- 60-29-7
diethyl ether
- 623-71-2
ethyl 3-chloropropanoate
A
- 936-59-4
3-chloropropiophenone
B
- 24626-27-5
3,3-diphenylallyl chloride
| Conditions | Yield |
|---|---|
| With diethyl ether Destillation des nach Hydrolyse erhaltenen Reaktionsprodukts unter vermindertem Druck; |
| Conditions | Yield |
|---|---|
| With ethyl bromide; aluminium trichloride anschliessendes Einleiten von Aethylen; |
3-Chloropropiophenone Specification
The IUPAC name of 3-Chloropropiophenone is 3-chloro-1-phenylpropan-1-one. With the CAS registry number 936-59-4, it is also named as 2-Chloroethyl phenyl ketone. The product's category is Ketones. It is faintly yellow to tan crystalline powder which is stable and incompatible with strong bases, strong oxidizing agents. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.23; (4)ACD/LogD (pH 7.4): 2.23; (5)ACD/BCF (pH 5.5): 29.09; (6)ACD/BCF (pH 7.4): 29.09; (7)ACD/KOC (pH 5.5): 388.49; (8)ACD/KOC (pH 7.4): 388.49; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.526; (13)Molar Refractivity: 45.76 cm3; (14)Molar Volume: 148.8 cm3; (15)Polarizability: 18.14×10-24 cm3; (16)Surface Tension: 38.4 dyne/cm; (17)Enthalpy of Vaporization: 50.11 kJ/mol; (18)Vapour Pressure: 0.0104 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Tautomer Count: 2; (21)Exact Mass: 168.034193; (22)MonoIsotopic Mass: 168.034193; (23)Topological Polar Surface Area: 17.1; (24)Heavy Atom Count: 11; (25)Complexity: 128.
Preparation of 3-Chloropropiophenone: It can be obtained by 3-chloro-propionyl chloride and benzene. This reaction needs reagent AlCl3.
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Uses of 3-Chloropropiophenone: It is used to produce Bupropion. And it also can used in the organic synthesis. For example: it can react with methylmagnesium iodide to get 4-chloro-2-phenyl-butan-2-ol. This reaction needs diethyl ether.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(c1ccccc1)CCCl
2. InChI:InChI=1/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2
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