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| CAS No.: | 3623-15-2 |
|---|---|
| Name: | 1-Phenyl-2-propyn-1-one |
| Article Data: | 125 |
| Molecular Structure: | |
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|
|
| Formula: | C9H6O |
| Molecular Weight: | 130.146 |
| Synonyms: | Propiolophenone(6CI,7CI,8CI);1-Phenyl-1-oxo-2-propyne;1-Phenyl-2-propyn-1-one;1-Phenylpropyn-1-one;3-Oxo-3-phenylpropyne;Benzoylacetylene;Ethyne,benzoyl-;Ethynyl phenyl ketone;NSC 140267;Phenyl ethynyl ketone;Propioloylbenzene;Propynophenone; |
| Density: | 1.073g/cm3 |
| Melting Point: | 50-51 °C |
| Boiling Point: | 213.7 °C at 760 mmHg |
| Flash Point: | 76.6 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-36 |
| Safety: | 26 |
| PSA: | 17.07000 |
| LogP: | 1.50250 |
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| Conditions | Yield |
|---|---|
| With Jones reagent In acetone at 0℃; Jones Oxidation; Inert atmosphere; | 100% |
| With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In dimethyl sulfoxide at 20℃; for 5h; | 99% |
| With sodium hypochlorite pentahydrate; 4-acetamido-2,2,6,6-tetramethylpiperidine-N-hydroxyammonium tetrafluoroborate In water; acetonitrile at 20℃; for 0.75h; | 99% |
- 41790-90-3, 61172-18-7
(E)-1-methoxy-4-(4-phenylbut-1-en-3-yn-1-yl)benzene
A
- 123-11-5
4-methoxy-benzaldehyde
B
- 3623-15-2
phenyl propargyl ketone
| Conditions | Yield |
|---|---|
| With oxygen; 5,15,10,20-tetraphenylporphyrin In chloroform Irradiation; | A 83% B 85% |
| Conditions | Yield |
|---|---|
| With oxygen; 5,15,10,20-tetraphenylporphyrin In chloroform for 75h; Irradiation; | A 80% B 84% |
- 10147-11-2
propargyl benzene
- 3623-15-2
phenyl propargyl ketone
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; [copper(II)(salqu)] In acetonitrile at 70℃; for 4h; | 77% |
| With tetrachloromethane; di-tert-butyl chromate; acetic acid Reagens 4: Acetanhydrid; | |
| With selenium(IV) oxide; ethanol |
- 20541-49-5
bis(p-chlorophenyl) diselenide
- 4187-87-5
1-Phenyl-2-propyn-1-ol
A
- 105423-64-1
(Z)-2-(4-Chloro-phenylselanyl)-3-phenyl-propenal
B
- 3623-15-2
phenyl propargyl ketone
| Conditions | Yield |
|---|---|
| With sulfuric acid; tetraethylammonium perchlorate In water; acetonitrile at 65℃; for 14h; electrochemical oxidation; | A 74% B 12% |
- 87406-35-7
1,1-dichloro-3-ethoxy-3-phenylpropene
A
- 87406-33-5
1-phenyl-propynone-diethylacetal
B
- 15724-79-5
(Z)-β-chloro-1-phenyl propenone
C
- 3623-15-2
phenyl propargyl ketone
| Conditions | Yield |
|---|---|
| With sodium ethanolate In ethanol at 80℃; for 18h; | A 72% B n/a C 18% D 9% |
| Conditions | Yield |
|---|---|
| Stage #1: benzaldehyde; acetylenemagnesium bromide In tetrahydrofuran at -78 - 20℃; for 1h; Inert atmosphere; Stage #2: With chromium(VI) oxide; sulfuric acid In acetone at 0℃; for 3h; Inert atmosphere; | 69% |
| Stage #1: benzaldehyde; acetylenemagnesium bromide Inert atmosphere; Stage #2: With Jones reagent Inert atmosphere; |
- 64-17-5
ethanol
- 23691-27-2
1,1,1,3-tetrachloro-3-phenylpropane
A
- 87406-35-7
1,1-dichloro-3-ethoxy-3-phenylpropene
B
- 87406-33-5
1-phenyl-propynone-diethylacetal
C
- 15724-79-5
(Z)-β-chloro-1-phenyl propenone
D
- 3623-15-2
phenyl propargyl ketone
| Conditions | Yield |
|---|---|
| With sodium ethanolate for 18h; Heating; Further byproducts given; | A 22% B 2% C 2% D 59% |
- 355116-17-5
1-phenyl-2-(1H-tetrazol-5-yl)ethanone
- 3623-15-2
phenyl propargyl ketone
| Conditions | Yield |
|---|---|
| With lead(IV) acetate In 1,4-dioxane at 0℃; for 0.5h; | 53% |
- 100-52-7
benzaldehyde
- 1066-54-2
trimethylsilylacetylene
A
- 13829-77-1
3-(trimethylsilyl)-1-phenyl-2-propyn-1-one
B
- 3623-15-2
phenyl propargyl ketone
| Conditions | Yield |
|---|---|
| Stage #1: trimethylsilylacetylene With indium(III) bromide; triethylamine In diethyl ether at 20℃; for 1h; Inert atmosphere; Sealed tube; Stage #2: benzaldehyde In diethyl ether at 40℃; for 24h; Inert atmosphere; Sealed tube; | A 40% B 10% |
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Specification
The 1-Phenyl-2-propyn-1-one with the CAS number 3623-15-2 is also called 2-Propyn-1-one,1-phenyl-. The systematic name is 1-phenylprop-2-yn-1-one. Its molecular formula is C9H6O. The product category is Aromatics. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the 1-Phenyl-2-propyn-1-one are: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.19; (4)ACD/LogD (pH 7.4): 2.19; (5)ACD/BCF (pH 5.5): 27.23; (6)ACD/BCF (pH 7.4): 27.23; (7)ACD/KOC (pH 5.5): 370.49; (8)ACD/KOC (pH 7.4): 370.49; (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: 1.552; (14)Molar Refractivity: 38.74 cm3; (15)Molar Volume: 121.2 cm3; (16)Polarizability: 15.35×10-24cm3; (17)Surface Tension: 43.4 dyne/cm; (18)Enthalpy of Vaporization: 45 kJ/mol; (19)Vapour Pressure: 0.162 mmHg at 25°C.
Preparation: This chemical can be prepared by 1-phenyl-prop-2-yn-1-ol. This reaction needs reagent CrO3 and H2SO4. The yield is 91%.
Uses: This chemical can react with 1H-pyrazole to prepare 1-phenyl-3-pyrazol-1-yl-propenone. The yield is 42%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C#C)c1ccccc1
(2)InChI: InChI=1/C9H6O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7H
(3)InChIKey: JITPLZPWKYUTDM-UHFFFAOYAD