CAS No.15646-46-5,4-ETHOXYMETHYLENE-2-PHENYL-2-OXAZOLIN-5-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	15646-46-5
Name:	4-ETHOXYMETHYLENE-2-PHENYL-2-OXAZOLIN-5-ONE
Article Data:	26

Formula:	C₁₂H₁₁NO₃
Molecular Weight:	217.224
Synonyms:	2-Oxazolin-5-one,4-(ethoxymethylene)-2-phenyl- (6CI,7CI,8CI);2-Phenyl-1-4-heteromethylene-5-oxazolone;2-Phenyl-4-(ethoxymethylene)-2-oxazolinone;2-Phenyl-4-(ethoxymethylene)oxazolone;2-Phenyl-4-ethoxymethylene-5-oxazolone;4-Ethoxymethylene-2-phenyl oxazolone;4-Ethoxymethylene-2-phenyl-5-oxazolone;
EINECS:	239-713-9
Density:	1.18 g/cm³
Melting Point:	94-96 °C (dec.)(lit.)
Boiling Point:	308.8 °C at 760 mmHg
Flash Point:	136.8 °C
Solubility:	Soluble in methanol (50 mg/ml), and water (partly).
Appearance:	White to orange or pink powder
Hazard Symbols:	Xn
Risk Codes:	43
Safety:	36
PSA:	47.89000
LogP:	1.30350

Synthetic route

: 495-69-2
Hippuric Acid

: 122-51-0
orthoformic acid triethyl ester

: 15646-46-5
4-ethoxymethylene-2-phenyl-2-oxazolin-5-one

Conditions

Conditions	Yield
With acetic anhydride at 140℃; for 1h;	70%
In tetrahydrofuran; acetic anhydride for 0.75h; Inert atmosphere; Reflux;	45%
With acetic anhydride for 0.5h; Heating;	34%

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Specification

The 5(4H)-Oxazolone,4-(ethoxymethylene)-2-phenyl- is an organic compound with the formula C₁₂H₁₁NO₃. The systematic name of this chemical is 4-(Ethoxymethylidene)-2-phenyl-1,3-oxazol-5(4H)-one. With the CAS registry number 15646-46-5, it is also named as 2-Phenyl-4-(ethoxymethylene)oxazol-5-one. The categories of the product are API intermediates; Building Blocks; Heterocyclic Building Blocks; Oxazolines/Oxazolidines. Besides, it should be stored in a sealed, dry, well-ventilated and lightproof place. And it is white to orange or pink powder.

The physical properties of 5(4H)-Oxazolone,4-(ethoxymethylene)-2-phenyl- are: (1)ACD/LogP: 2.22; (2)ACD/LogD (pH 5.5): 2.22; (3)ACD/LogD (pH 7.4): 2.22; (4)ACD/BCF (pH 5.5): 28.7; (5)ACD/BCF (pH 7.4): 28.77; (6)ACD/KOC (pH 5.5): 384.48; (7)ACD/KOC (pH 7.4): 385.37; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 47.89 Å²; (11)Index of Refraction: 1.561; (12)Molar Refractivity: 59.24 cm³; (13)Molar Volume: 182.8 cm³; (14)Polarizability: 23.48×10^-24 cm³; (15)Surface Tension: 41.5 dyne/cm; (16)Density: 1.18 g/cm³; (17)Flash Point: 136.8 °C; (18)Enthalpy of Vaporization: 54.95 kJ/mol; (19)Boiling Point: 308.8 °C at 760 mmHg; (20)Vapour Pressure: 0.000666 mmHg at 25 °C.

Preparation: this chemical can be prepared by N-Benzoyl-glycine and Triethoxymethane. This reaction will need reagent acetic anhydride. The reaction time is 60 min with reaction temperature of 140 °C. The yield is about 70%.

5(4H)-Oxazolone,4-(ethoxymethylene)-2-phenyl- can be obtained by N-Benzoyl-glycine and Triethoxymethane

Uses of 5(4H)-Oxazolone,4-(ethoxymethylene)-2-phenyl-: it and Thiazol-2-ylamine can be used to produce 2-Phenyl-4-(2-thiazolylaminomethylene)-2-oxazolin-5-one. It will need solvent benzene with reaction time of 2 hours. The yield is about 96%.

5(4H)-Oxazolone,4-(ethoxymethylene)-2-phenyl- and Thiazol-2-ylamine can be used to produce 2-Phenyl-4-(2-thiazolylaminomethylene)-2-oxazolin-5-one

When you are using this chemical, please be cautious about it as the following:
It may cause sensitization by skin contact. When you are using it, wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1O\C(=N/C1=COCC)c2ccccc2
(2)InChI: InChI=1/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3
(3)InChIKey: SJHPCNCNNSSLPL-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3
(5)Std. InChIKey: SJHPCNCNNSSLPL-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	56mg/kg (56mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#06780,