4-bromo-2-chlorothiophene

• ChemBase ID: 162808
• Molecular Formular: C4H2BrClS
• Molecular Mass: 197.48068
• Monoisotopic Mass: 195.87491074
• SMILES: c1(cc(sc1)Cl)Br
• Canonical SMILES: Brc1csc(c1)Cl
• InChI: InChI=1S/C4H2BrClS/c5-3-1-4(6)7-2-3/h1-2H
• InChIKey: FEDTVFXCDOSSOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chlorothiophene
• IUPAC Traditional name: 4-bromo-2-chlorothiophene
• Synonyms: 2-Chloro-4-bromothiophene; 4-Bromo-2-chlorothiophene

Database IDs

• CAS Number: 32431-93-9
• PubChem SID: 162256943
• PubChem CID: 2724558

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.292481
• LogD (pH = 7.4): 3.292481
• Log P: 3.292481
• Molar Refractivity: 34.7513 cm^3
• Polarizability: 13.991774 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B682425

A thiophene derivative used in the preparation of potential hypolipidemic agents.

REFERENCES

• Gronowitz, S. et al.: Acta. Pharmac. Suec., 11, 211 (1974)