2,3-Dihydro-thieno(3,4-b)(1,4)dioxin-5,7-dicarboxylic acid

HCID 728841

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 18361-03-0
Standard SMILES: O=C(O)c1sc(C(=O)O)c2c1OCCO2
InChIKey: NWIYUAISDYJVMZ-UHFFFAOYSA-N
Molecular formula: C8H6O6S
Average molar mass: 230.2 g/mol
Monoisotopic mass: 229.98850891

Names & identifiers

Preferred name: 2,3-Dihydro-thieno(3,4-b)(1,4)dioxin-5,7-dicarboxylic acid
IUPAC: 2,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid
English name: 2,5-Dicarboxylic acid-3,4-ethylene dioxythiophene
Molecular formula: C8H6O6S
Molecular weight: 230.19

Names & synonyms

EC 605-999-22,3-Dihydro-thieno(3,4-b)(1,4)dioxin-5,7-dicarboxylic acid2,3-Dihydrothieno[3,4-b]-1,4-dioxin-5,7-dicarboxylic acid2,3-Dihydro-thieno[3,4-b][1,4]dioxin-5,7-dicarboxylic acid2,3-Dihydrothieno(3,4-b)-1,4-dioxin-5,7-dicarboxylic acidRefChem:442382605-999-218361-03-02,3-dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid2,5-Dicarboxylic acid-3,4-ethylene dioxythiophene3,4-Ethylenedioxythiophene-2,5-dicarboxylic acidC8H6O6S

Show more names

3,4-ETHYLENEDIOXOTHIOPHENE-2,5-DICA3,4-Ethylendioxythiophen-2,5-dicarbonsure3,4-ETHYLENEDIOXOTHIOPHENE-2,5-DICARBOXYLIC ACID3,4-Ethylenedioxythiophene-2,5-dicarboxylicAcid>EDOT，2,5-Dicarboxylic acid-3,4-ethylene dioxythiophene2,3-Dihydro-thieno[3,4-b]-p-dioxin-5,7-dicarboxylic acidThieno[3,4-B]-1,4-Dioxin-5,7-DicarboxylicAcid,2,3-Dihydro-

MFCD00966477Thieno[3,4-b]-1,4-dioxin-5,7-dicarboxylic acid, 2,3-dihydro-2H,3H-thieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acidTQP0129EU-0019397F20526SR-01000534747-12,3-Dihydrothieno[3,4-b]-1,4-dioxine-5,7-dicarboxylic Acid

Database identifiers

CAS: 18361-03-0
PubChem CID: 728841
DTXSID: DTXSID401036117
ChEMBL: CHEMBL1173788
EC Number: 605-999-2
Nikkaji: J1.867.214F

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 121 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 265

Physicochemical properties

Melting point: 319.5 · 319.5-321.2 °C
Boiling point: 482.6 · 482.6±45.0 °C(Predicted)
Density: 1.732 · 1.732±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
solubility: slightly sol. in Dimethylformamide
form: powder to crystal
pka: 3.56 · 3.56±0.20(Predicted)
color: White to Light yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
HS Code: 2934.99 · 2934.99.4400
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory InformationStatus: Cease Manufacture Update: 18-12-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/11533

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2934.99.4400
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H332-H335
REACH Registrations: Inactive
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

Uses2,3-Dihydrothieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid is a useful reactant for a metal-organic framework biosensor that was used to detect ascorbic acid (AA).