2H,3H-thieno[3,4-b][1,4]dioxine-2-carboxylic acid

• ChemBase ID: 143514
• Molecular Formular: C7H6O4S
• Molecular Mass: 186.18514
• Monoisotopic Mass: 185.99867967
• SMILES: c1c2c(cs1)OC(CO2)C(=O)O
• Canonical SMILES: OC(=O)C1COc2c(O1)csc2
• InChI: InChI=1S/C7H6O4S/c8-7(9)4-1-10-5-2-12-3-6(5)11-4/h2-4H,1H2,(H,8,9)
• InChIKey: CAHFWFCOAPQXBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H-thieno[3,4-b][1,4]dioxine-2-carboxylic acid
• IUPAC Traditional name: 2H,3H-thieno[3,4-b][1,4]dioxine-2-carboxylic acid
• Synonyms: 2,3-Dihydrothieno[3,4-b][1,4]dioxine-2-carboxylic acid; EDOT carboxylic acid

Database IDs

• CAS Number: 955373-67-8
• MDL Number: MFCD18827465
• PubChem SID: 162237733
• PubChem CID: 59294782

CALCULATED PROPERTIES

• Acid pKa: 3.5435357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.99302274
• LogD (pH = 7.4): -2.405161
• Log P: 0.95675987
• Molar Refractivity: 39.9511 cm^3
• Polarizability: 15.844677 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-140 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H6O4S

DETAILS

Sigma Aldrich - 729167

Packaging
500 mg in glass bottle