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Diethyl bromomalonate

Diethyl bromomalonate structure

CAS No:
685-87-0
Formula:
C7H11BrO4
Chemical Name:
Diethyl bromomalonate
Synonyms:
Propanedioic acid,2-bromo-,1,3-diethyl ester;Malonic acid,bromo-,diethyl ester;Propanedioic acid,bromo-,diethyl ester;Diethyl bromomalonate;Diethyl α-bromomalonate;Bromomalonic acid diethyl ester;Ethyl bromomalonate;α-Bromomalonic ester;Diethyl 2-bromomalonate;Diethyl 2-bromopropanedioate;NSC 1985;2-Bromomalonic acid diethyl ester;Diethyl 2-bromo-1,3-propanedioate;Diethyl bromopropanedioate;1,3-Diethyl 2-bromopropanedioate;201742-85-0
Categories:
Chemical Reagents > Organic Reagents

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Description

CLEAR COLOURLESS TO SLIGHTLY YELLOW LIQUID

Diethyl bromomalonate Basic Attributes

Molecular Weight：

239.06

Exact Mass：

239.06

EC Number：

211-683-1

UNII：

UN4643QTM3

NSC Number：

1985

DSSTox ID：

DTXSID9060992

HScode：

2917190090

Characteristics

PSA：

52.6

XLogP3：

1.8

Appearance：

clear colorless to slightly yellow liquid.

Density：

1.4138 g/cm³ @ Temp: 20 °C

Melting Point：

-54 °C

Boiling Point：

125-132 °C @ Press: 25 Torr

Flash Point：

89.6±21.8 °C

Refractive Index：

1.468

Water Solubility：

Does not mix well with water.

Safety Information

Packing level：

III

Hazard category：

Transport codes：

UN 3265 8/PG 2

wgk germany：

hazard class code：

R34

safety instructions：

S26-S36/37/39-S45

Marks：

C:Corrosive

Precautionary statement(s)：

P280-P305 + P351 + P338-P310

Hazard Statements：

H314

GHS Classification：

|Danger|H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501|Aggregated GHS information provided by 44 companies from 3 notifications to the ECHA C&L Inventory.

Diethyl bromomalonate Use and Manufacturing

Methods of Manufacturing

In order to c acid di ethyl ester, sodium bromide is used as a raw material, the reaction steps are as follows:In the reaction flask by adding malonic acid diethyl ester (0.160g, 1mmol), sodium bromide (0.206g, 2mmol), cuprous bromide (0.014g, 0 . 1mmol), manganese acetate (0.81g, 3mmol) and acetic acid (10 ml), 50 °C reaction;TLC until the complete end tracking of the reaction;After the reaction the crude product by column chromatography (ethyl acetate: petroleum ether = 1:20), to obtain the target product (yield 74percent). The following analysis data of the product:

Uses

Diethyl Bromomalonate is a chemical constituent of the asymmetric cyclopropanation of chalcones. Also used in the preparation of nanaplatforms for NIR imaging-guided photodynamic therapy of cancer cel ls.

Manufacturing Info：

Propanedioic acid, 2-bromo-, 1,3-diethyl ester: ACTIVE

Computed Properties

Molecular Weight:239.06
XLogP3:1.8
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:6
Exact Mass:237.98407
Monoisotopic Mass:237.98407
Topological Polar Surface Area:52.6
Heavy Atom Count:12
Complexity:151
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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