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1,4-Oxathiane-2,6-dione

1,4-Oxathiane-2,6-dione structure

CAS No:
3261-87-8
Formula:
C4H4O3S
Chemical Name:
1,4-Oxathiane-2,6-dione
Synonyms:
1,4-Oxathiane-2,6-dione;Acetic acid,thiodi-,cyclic anhydride;Acetic acid,2,2′-thiobis-,cyclic anhydride;Thiodiglycolic anhydride;NSC 147625;2,2′-Thiodiglycolic anhydride
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

White needle-shaped crystal

1,4-Oxathiane-2,6-dione Basic Attributes

Molecular Weight：

132.14

Exact Mass：

132.14

EC Number：

608-761-6

NSC Number：

147625

DSSTox ID：

DTXSID30186306

HScode：

2934999090

Characteristics

PSA：

68.7

XLogP3：

0.4

Appearance：

off-white

Density：

1.468 g/cm3

Melting Point：

94 °C

Boiling Point：

158-159 °C @ Press: 12 Torr

Flash Point：

190.5ºC

Refractive Index：

1.545

Safety Information

Packing level：

III

Transport codes：

3261

hazard class code：

R36/37/38

safety instructions：

S26-S36/37/39

Marks：

C: Corrosive;

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

1,4-Oxathiane-2,6-dione Use and Manufacturing

Weigh 3.0 g of 2, 2'-thiodiacetic acid in a 50 mL round bottom flask.15 mL of acetic anhydride was added.After refluxing at 65 ° C for 4 hours, Ethyl anhydride is distilled off under reduced pressure.Acetic acid, etc.; add appropriate amount of ether, Repeatedly steaming 2-3 times, Obtained a white solid powder, Dry at 40 ° C overnight, That is, 2, 2'-thiodiacetic anhydride, The yield was 98.7percent.General procedure: Dicarboxylic acid 2 (1 mmol) and oxalyl chloride (1.2 mmol) were combined in dry toluene (5 mL) and a drop of freshly distilled DMF was added. The reaction vessel was purged with argon and the reaction was heated under stirring for 3 h. The stirring was stopped and the toluene solution was decanted off the oily residue and filtered. Evaporation of the volatiles provided the analytically pure target product which, if necessary, was transformed intro crystalline form by trituration with diethyl ether. In some cases (see ESI) additional crystallization or trituration with 1:2 v/v hexane-toluene mixture was used. .General procedure: To a stirring suspension of corresponding dicarboxylic acid in dry EtOAc (50 mL per 2 g) a solution of trifluoroacetic acid anhydride (2 equiv.) in dry EtOAc was added in one portion at room temperature. After 24 h the resulting solution was concentrated under reduced pressure, and the residue was thoroughly washed with cold petroleum ether (30 mL) to afford pure anhydride.

Computed Properties

Molecular Weight:132.14
XLogP3:0.4
Hydrogen Bond Acceptor Count:4
Exact Mass:131.98811516
Monoisotopic Mass:131.98811516
Topological Polar Surface Area:68.7
Heavy Atom Count:8
Complexity:117
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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