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Name	1-Phenyl-2-propyn-1-one	EINECS	N/A
CAS No.	3623-15-2	Density	1.073g/cm³
PSA	17.07000	LogP	1.50250
Solubility	N/A	Melting Point	50-51 °C
Formula	C₉H₆O	Boiling Point	213.7 °C at 760 mmHg
Molecular Weight	130.146	Flash Point	76.6 °C
Transport Information	N/A	Appearance	N/A
Safety	26	Risk Codes	22-36
Molecular Structure		Hazard Symbols	Xn
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;	Article Data	125

1-Phenyl-2-propyn-1-one Synthetic route

: 4187-87-5
1-Phenyl-2-propyn-1-ol

: 3623-15-2
phenyl propargyl ketone

Conditions

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

Conditions	Yield
With oxygen; 5,15,10,20-tetraphenylporphyrin In chloroform Irradiation;	A 83% B 85%

: 13343-79-8
(E)-1,4-Diphenylbut-1-en-3-yne

A: 100-52-7
benzaldehyde

B: 3623-15-2
phenyl propargyl ketone

Conditions

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

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

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

D: (E)1-chloro-3,3-diethoxy-3-phenylpropene

Conditions

Conditions	Yield
With sodium ethanolate In ethanol at 80℃; for 18h;	A 72% B n/a C 18% D 9%

: 100-52-7
benzaldehyde

: 4301-14-8
acetylenemagnesium bromide

: 3623-15-2
phenyl propargyl ketone

Conditions

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

Conditions	Yield
With sodium ethanolate for 18h; Heating; Further byproducts given;	A 22% B 2% C 2% D 59%

...Expand

: 355116-17-5
1-phenyl-2-(1H-tetrazol-5-yl)ethanone

: 3623-15-2
phenyl propargyl ketone

Conditions

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

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%

1-Phenyl-2-propyn-1-one 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

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