7-bromo-2H,3H-thieno[3,4-b][1,4]dioxine-5-carbaldehyde

• ChemBase ID: 92184
• Molecular Formular: C7H5BrO3S
• Molecular Mass: 249.0818
• Monoisotopic Mass: 247.91427702
• SMILES: s1c(c2c(c1C=O)OCCO2)Br
• Canonical SMILES: O=Cc1sc(c2c1OCCO2)Br
• InChI: InChI=1S/C7H5BrO3S/c8-7-6-5(4(3-9)12-7)10-1-2-11-6/h3H,1-2H2
• InChIKey: YEKBJVHBVICUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2H,3H-thieno[3,4-b][1,4]dioxine-5-carbaldehyde
• IUPAC Traditional name: 7-bromo-2H,3H-thieno[3,4-b][1,4]dioxine-5-carbaldehyde
• Synonyms: 7-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde; 7-Bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxaldehyde 97%

Database IDs

• CAS Number: 852054-42-3
• MDL Number: MFCD08690306
• PubChem SID: 162078882
• PubChem CID: 11391008

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0465107
• LogD (pH = 7.4): 2.0465107
• Log P: 2.0465107
• Molar Refractivity: 47.272 cm^3
• Polarizability: 18.40845 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-142°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95+%; 97%