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Diethyl squarate

Diethyl squarate structure

CAS No:
5231-87-8
Formula:
C8H10O4
Chemical Name:
Diethyl squarate
Synonyms:
3-Cyclobutene-1,2-dione,3,4-diethoxy-;Cyclobutenedione,diethoxy-;3,4-Diethoxy-3-cyclobutene-1,2-dione;Diethoxycyclobutenedione;Diethyl squarate;1,2-Diethoxy-1-cyclobutene-3,4-dione;3,4-Diethoxycyclobutene-1,2-dione;Diethyl quadratate;1,2-Diethoxy-3,4-dioxocyclobut-1-ene;1,2-Diethoxycyclobutenedione;Diethoxycyclobut-3-ene-1,2-dione
Categories:
Chemical Reagents > Organic Reagents

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Description

clear yellow to light brownish liquid

Diethyl squarate Basic Attributes

Molecular Weight：

170.16

Exact Mass：

170.16

BRN：

640626

DSSTox ID：

DTXSID30200334

HScode：

29145090

Characteristics

PSA：

52.6

XLogP3：

0.7

Appearance：

Clear yellow to light brownish Liquid

Density：

1.2±0.1 g/cm3

Melting Point：

13-18 °C

Boiling Point：

245 °C

Flash Point：

>230 °F

Refractive Index：

1.477

Water Solubility：

H2O: insoluble

Storage Conditions：

2-8°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38-42/43

safety instructions：

7-26-37/39-24-23

RTECS Number：

GU1772466

Marks：

Xn,Xi

Hazard note：

Irritant

Precautionary statement(s)：

P261-P280-P284-P304 + P340-P305 + P351 + P338-P342 + P311

Hazard Statements：

H315-H317-H319-H334-H335

GHS Classification：

|Danger|H301 (19.3%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P272, P280, P285, P301+P310, P302+P352, P304+P340, P304+P341, P305+P351+P338, P312, P321, P322, P330, P332+P313, P333+P313, P337+P313, P342+P311, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 57 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

diethoxycyclobutenedione

Diethyl squarate Use and Manufacturing

Methods of Manufacturing

Squaric acid (1.0023g) was dissolved in 30 mL EtOH and refluxed overnight. Then the solution was concentrated and purified by flash column chromatography, giving 0.7430 g squaric ethyl ester in 50percent yield.A solution of squraic ethyl ester, 2-amino pyridine (100 mg, 0.588 mmol) and EtFor 12 h, 0.15 mol of 3, 4-dihydroxy-3-cyclobutene-1, 2-dione in 150 mL of absolute ethanol is heated under reflux.The reaction mixture is concentrated.The oil is purified by column chromatography.Mobile phase: methyl tert-butyl ether/iso-octane 50:50Stationary phase: AMICON 35-70 mic.Yield: 48percent

Uses

Intermediate for pharma products, for photochemicals used in the dry-view process, in synthesis of photosensitive squaraine dyes (eg. laser dyes used in CD-Rom) and as intermediate for functional polymers.

Computed Properties

Molecular Weight:170.16
XLogP3:0.7
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:170.05790880
Monoisotopic Mass:170.05790880
Topological Polar Surface Area:52.6
Heavy Atom Count:12
Complexity:226
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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