5-bromo-4-methoxythiophene-3-carbonyl chloride

• ChemBase ID: 82338
• Molecular Formular: C6H4BrClO2S
• Molecular Mass: 255.51676
• Monoisotopic Mass: 253.88039005
• SMILES: s1cc(c(c1Br)OC)C(=O)Cl
• Canonical SMILES: COc1c(Br)scc1C(=O)Cl
• InChI: InChI=1S/C6H4BrClO2S/c1-10-4-3(6(8)9)2-11-5(4)7/h2H,1H3
• InChIKey: XJAKJJYSTWMFHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methoxythiophene-3-carbonyl chloride
• IUPAC Traditional name: 5-bromo-4-methoxythiophene-3-carbonyl chloride
• Synonyms: 5-bromo-4-methoxythiophene-3-carbonyl chloride

Database IDs

• CAS Number: 162848-22-8
• MDL Number: MFCD00068044
• PubChem SID: 162069457
• PubChem CID: 2778394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7216775
• LogD (pH = 7.4): 2.7216775
• Log P: 2.7216775
• Molar Refractivity: 47.5244 cm^3
• Polarizability: 18.516226 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true