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

• ChemBase ID: 92185
• Molecular Formular: C7H4BrClO3S
• Molecular Mass: 283.52686
• Monoisotopic Mass: 281.87530467
• SMILES: s1c(c2c(c1C(=O)Cl)OCCO2)Br
• Canonical SMILES: ClC(=O)c1sc(c2c1OCCO2)Br
• InChI: InChI=1S/C7H4BrClO3S/c8-6-4-3(11-1-2-12-4)5(13-6)7(9)10/h1-2H2
• InChIKey: JUWLFXZZOQUASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl chloride
• IUPAC Traditional name: 7-bromo-2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl chloride
• Synonyms: 7-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl chloride; 7-Bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl chloride 90%

Database IDs

• CAS Number: 886851-53-2
• MDL Number: MFCD08690305
• PubChem SID: 162078883
• PubChem CID: 18525890

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.524921
• LogD (pH = 7.4): 2.524921
• Log P: 2.524921
• Molar Refractivity: 51.8027 cm^3
• Polarizability: 20.407095 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

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%