2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl chloride

• ChemBase ID: 92944
• Molecular Formular: C7H5ClO3S
• Molecular Mass: 204.6308
• Monoisotopic Mass: 203.9647927
• SMILES: O=C(c1c2OCCOc2cs1)Cl
• Canonical SMILES: ClC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C7H5ClO3S/c8-7(9)6-5-4(3-12-6)10-1-2-11-5/h3H,1-2H2
• InChIKey: ZHPVCHMDVVGUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl chloride
• IUPAC Traditional name: 2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl chloride
• Synonyms: 2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-carbonyl chloride 90%

Database IDs

• CAS Number: 477587-17-0
• MDL Number: MFCD08060538
• PubChem SID: 162079642
• PubChem CID: 7537656

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5901723
• LogD (pH = 7.4): 1.5901723
• Log P: 1.5901723
• Molar Refractivity: 45.02 cm^3
• Polarizability: 17.266354 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74.5-76.5°C