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tert-Butyl diethylphosphonoacetate

tert-Butyl diethylphosphonoacetate structure

CAS No:
27784-76-5
Formula:
C10H21O5P
Chemical Name:
tert-Butyl diethylphosphonoacetate
Synonyms:
DIETHYL(2-TERT-BUTOXYCARBONYLMETHYL)PHOSPHONATE;(DIETHOXYPHOSPHORYL)ACETIC ACID TERT-BUTYL ESTER;DIETHYL (BOC-METHYL)PHOSPHONATE;DIETHYLPHOSPHONOACETIC ACID TERT-BUTYL ESTER;DIETHYL (TERT-BUTOXYCARBONYLMETHYL)PHOSPHONATE;T-BUTYL DIETHYL PHOSPHONOACETATE;TERT-BUTYL DIETHYLPHOSPHONOACETATE;Tert-buty diethylphosphonoacetate
Categories:
Organic Chemistry > Phosphines

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Description

Clear colorless liquid

tert-Butyl diethylphosphonoacetate Basic Attributes

Molecular Weight：

252.24

Exact Mass：

252.112656

BRN：

2050126

EC Number：

-0

DSSTox ID：

DTXSID40378639

HScode：

2931900090

Characteristics

PSA：

61.8

XLogP3：

1.1

Appearance：

Clear colorless Liquid

Density：

1.1±0.1 g/cm3

Boiling Point：

100-103 °C1.5 mm Hg(lit.)

Flash Point：

>230 °F

Refractive Index：

1.430

Water Solubility：

Not miscible or difficult to mix in water.

Vapor Pressure：

0mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/38

safety instructions：

26-36-24/25

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]|P264, P280, P305+P351+P338, and P337+P313|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

tert-Butyl diethylphosphonoacetate Use and Manufacturing

Triethyl phosphite (485 g) is warmed up to 90°C under N2 atmosphere in a three-necked round-bottomed flask, and /-butyl bromoacetate (541 g) is added dropwise into the system within 2 h. Then the mixture is kept stirring at 90°C for around 4 h, and then cooled to room temperature. The obtained mixture is distilled under vacuo to remove compounds with low boiling point, and the residue is collected as a colorless liquid compound 5 in 97percent yield (680 g) and >98percent GC purity.Preparation of Compound 2 (RGeneral procedure: A 10 mL test tube was charged with 1-methyl-4-vinylbenzene (1a) (118.2 mg, 1.00 mmol), MeCN (1.0 mL), diethyl phosphonate (2) (258 μL, 2.00 mmol) and pyridine (243 μL, 3.00 mmol). The solution was stirredat room temperature in air (open flask). After 21 h, the reaction was quenched with saturated aqueous NaCl solution(0.5 mL). The resulting mixture was extracted with ethyl acetate (3×1.0 mL). The combined organic phases were washed with brine (1.0 mL), dried over Na2SO4, filtered and concentrated under reduced pressure. The obtained crude material was purified by column chromatography (silica gel, hexane : EtOAc=1 : 1) to afford 3a (221.5 mg, 0.82 mmol, 82percent).

Computed Properties

Molecular Weight:252.24
XLogP3:1.1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:8
Exact Mass:252.11266076
Monoisotopic Mass:252.11266076
Topological Polar Surface Area:61.8
Heavy Atom Count:16
Complexity:259
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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tert-Butyl diethylphosphonoacetate

CAS No.: 27784-76-5

Content: 99.00%

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tert-Butyl diethylphosphonoacetate

CAS No.: 27784-76-5

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Guide of tert-Butyl diethylphosphonoacetate

Description
Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
Latest News
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