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Acetic acid, 2,2-dibromo-, ethyl ester

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Name

Acetic acid, 2,2-dibromo-, ethyl ester

EINECS 210-510-7
CAS No. 617-33-4 Density 1.97 g/cm3
PSA 26.30000 LogP 1.66540
Solubility N/A Melting Point N/A
Formula C4H6Br2O2 Boiling Point 191.3 °C at 760 mmHg
Molecular Weight 245.898 Flash Point 69.5 °C
Transport Information N/A Appearance clear colorless to slighlty brown liquid
Safety 37/39-26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 617-33-4 (ETHYL DIBROMOACETATE) Hazard Symbols IrritantXi
Synonyms

Ethyl 2,2-dibromoacetate;Acetic acid, dibromo-, ethyl ester;Ethyl dibromoacetate;

Article Data 16

Acetic acid, 2,2-dibromo-, ethyl ester Specification

The Acetic acid, 2,2-dibromo-, ethyl ester, with the CAS registry number 617-33-4, is also known as Ethyl 2,2-dibromoacetate. This chemical's molecular formula is C4H6Br2O2 and molecular weight is 245.9. What's more, its systematic name is ethyl dibromoacetate. It should be sealed and stored in a cool and dry place. It is used in organic synthesis. 

Physical properties of Acetic acid, 2,2-dibromo-, ethyl ester are: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.38; (4)ACD/LogD (pH 7.4): 2.38; (5)ACD/BCF (pH 5.5): 38; (6)ACD/BCF (pH 7.4): 38; (7)ACD/KOC (pH 5.5): 470.39; (8)ACD/KOC (pH 7.4): 470.39; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 37.77 cm3; (15)Molar Volume: 124.7 cm3; (16)Polarizability: 14.97×10-24cm3; (17)Surface Tension: 42 dyne/cm; (18)Density: 1.97 g/cm3; (19)Flash Point: 69.5 °C; (20)Enthalpy of Vaporization: 42.75 kJ/mol; (21)Boiling Point: 191.3 °C at 760 mmHg; (22)Vapour Pressure: 0.519 mmHg at 25°C.

Preparation: this chemical can be prepared by ethyl acetate and bromine at the present of red phosphorus.

Uses of Acetic acid, 2,2-dibromo-, ethyl ester: it can be used to produce diphenoxy-acetic acid ethyl ester. It will need reagent potassium hydride and solvent dimethylsulfoxide with the reaction time of 2 hours. The yield is about 52%.

Acetic acid, 2,2-dibromo-, ethyl ester can be used to produce diphenoxy-acetic acid ethyl ester

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, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C(Br)Br
(2)InChI: InChI=1S/C4H6Br2O2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
(3)InChIKey: NIJGVVHCUXNSLL-UHFFFAOYSA-N

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