2,5-diethyl 3,4-dihydroxythiophene-2,5-dicarboxylate

• ChemBase ID: 78008
• Molecular Formular: C10H12O6S
• Molecular Mass: 260.26368
• Monoisotopic Mass: 260.0354591
• SMILES: s1c(c(c(c1C(=O)OCC)O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(c(c1O)O)C(=O)OCC
• InChI: InChI=1S/C10H12O6S/c1-3-15-9(13)7-5(11)6(12)8(17-7)10(14)16-4-2/h11-12H,3-4H2,1-2H3
• InChIKey: YOKOBAHUBJPMGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diethyl 3,4-dihydroxythiophene-2,5-dicarboxylate
• IUPAC Traditional name: 2,5-diethyl 3,4-dihydroxythiophene-2,5-dicarboxylate
• Synonyms: 3,4-Dihydroxythiophene-2,5-dicarboxylic acid diethyl ester; 3,4-Dihydroxythiophene-2,5-dicarboxylic acid diethyl ester solution; 2,5-Bis(ethoxycarbonyl)thiophene-3,4-diol; Diethyl 3,4-dihydroxythiophene-2,5-dicarboxylate; 3,4-DIHYDROXY-THIOPHENE-2,5-DICARBOXYLIC ACID DIETHYL ESTER; 3,4-二羟基噻吩-2,5-二羧酸二乙酯

Database IDs

• CAS Number: 1822-66-8
• MDL Number: MFCD03094035
• PubChem SID: 24878933; 162042844; 24879309
• PubChem CID: 245503

CALCULATED PROPERTIES

• Acid pKa: 7.288539
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4253943
• LogD (pH = 7.4): 3.1008084
• Log P: 3.432006
• Molar Refractivity: 60.2416 cm^3
• Polarizability: 22.996883 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135 °C(lit.); 132-135°C
• Boiling Point: 153 °C
• Flash Point: 149 °F; 65 °C
• Density: 1.017 g/mL at 25 °C
• Refractive Index: n20/D 1.4589

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 61-20/21-36
• Safety Statements: 26-36; 53-26-36/37-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H315-H319-H335; H319-H332-H360D
• GHS Precautionary statements: P201-P305 + P351 + P338-P308 + P313; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Concentration: 1 M in DMF
• Empirical Formula (Hill Notation): C10H12O6S

DETAILS

Sigma Aldrich - 553174

Packaging
1 g in glass bottle