Acetic acid,2-chloro-2-oxo-, 2-propen-1-yl ester supplier

Name
allyl chlorooxoacetate
EINECS 277-900-7
CAS No. 74503-07-4
Article Data4
CAS DataBase
Density 1.257 g/cm³
Solubility
Melting Point
Formula C₅H₅ClO₃
Boiling Point 156.6 °C at 760 mmHg
Molecular Weight 148.546
Flash Point 59.6 °C
Transport Information
Appearance
Safety 26-36/37/39-45
Risk Codes 22-34
Molecular Structure
Hazard Symbols C
Synonyms Aceticacid, chlorooxo-, 2-propenyl ester (9CI);Allyl 2-chloro-2-oxoacetate;Allyloxalyl chloride;Allyl oxalyl chloride;prop-2-en-1-yl chloro(oxo)acetate;prop-2-enyl 2-chloro-2-oxoacetate;allyl chlorooxoacetate;
PSA 43.37000
LogP 0.48100

Acetic acid,2-chloro-2-oxo-, 2-propen-1-yl ester Specification

The Acetic acid,2-chloro-2-oxo-, 2-propen-1-yl ester, with the CAS registry number 74503-07-4 and EINECS registry number 277-900-7, has the systematic name of prop-2-en-1-yl chloro(oxo)acetate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₅H₅ClO₃.

The characteristics of Acetic acid,2-chloro-2-oxo-, 2-propen-1-yl ester are as followings: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.35; (4)ACD/LogD (pH 7.4): 1.35; (5)ACD/BCF (pH 5.5): 6.28; (6)ACD/BCF (pH 7.4): 6.28; (7)ACD/KOC (pH 5.5): 129.63; (8)ACD/KOC (pH 7.4): 129.63; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.447; (14)Molar Refractivity: 31.59 cm³; (15)Molar Volume: 118.1 cm³; (16)Polarizability: 12.52×10^-24cm³; (17)Surface Tension: 35.4 dyne/cm; (18)Density: 1.257 g/cm³; (19)Flash Point: 59.6 °C; (20)Enthalpy of Vaporization: 39.33 kJ/mol; (21)Boiling Point: 156.6 °C at 760 mmHg; (22)Vapour Pressure: 2.87 mmHg at 25°C.

Uses of Acetic acid,2-chloro-2-oxo-, 2-propen-1-yl ester: It can react with 4-[(chloromethyl-dimethyl-silanyl)-methyl]-azetidin-2-one to produce {2-[(chloromethyl-dimethyl-silanyl)-methyl]-4-oxo-azetidin-1-yl}-oxo-acetic acid allyl ester. This reaction will need reagent Et₃N, and the menstruum dimethylformamide. The reaction time is 6 hours with temperature of -15°C, and the yield is about 56%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC\C=C)C(Cl)=O
(2)InChI: InChI=1/C5H5ClO3/c1-2-3-9-5(8)4(6)7/h2H,1,3H2
(3)InChIKey: HNOLIWBAJVIBOU-UHFFFAOYAC

Product Name

allyl chlorooxoacetate

Acetic acid,2-chloro-2-oxo-, 2-propen-1-yl ester Specification

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