2H,3H-thieno[3,4-b][1,4]dioxin-2-ylmethanol

• ChemBase ID: 140413
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: c1c2c(cs1)OC(CO2)CO
• Canonical SMILES: OCC1COc2c(O1)csc2
• InChI: InChI=1S/C7H8O3S/c8-1-5-2-9-6-3-11-4-7(6)10-5/h3-5,8H,1-2H2
• InChIKey: YFCHAINVYLQVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H-thieno[3,4-b][1,4]dioxin-2-ylmethanol
• IUPAC Traditional name: 2H,3H-thieno[3,4-b][1,4]dioxin-2-ylmethanol
• Synonyms: (2,3-Dihydrothieno[3,4-b][1,4]dioxin-2-yl)methanol; EDT-methanol; Thieno[3,4-b]-1,4-dioxin-2-methanol; Hydroxymethyl EDOT; 噻吩并[3,4-b]-1,4-二噁英-2-甲醇; 羟甲基 EDOT

Database IDs

• CAS Number: 146796-02-3
• MDL Number: MFCD11045357
• PubChem SID: 162234657
• PubChem CID: 16067438

CALCULATED PROPERTIES

• Acid pKa: 14.583239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63648534
• LogD (pH = 7.4): 0.63648534
• Log P: 0.63648534
• Molar Refractivity: 40.0837 cm^3
• Polarizability: 15.839958 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-46 °C
• Flash Point: >110 °C; >230 °F

Safety Information

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

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H8O3S

DETAILS

Sigma Aldrich - 687553

Application
EDOT derivative useful in preparation of functional electroactive polymers1,2
Packaging
500 mg in glass bottle