5-bromo-3-(chloromethyl)-1-benzothiophene

• ChemBase ID: 101194
• Molecular Formular: C9H6BrClS
• Molecular Mass: 261.56594
• Monoisotopic Mass: 259.90621087
• SMILES: c1(c2c(sc1)ccc(c2)Br)CCl
• Canonical SMILES: ClCc1csc2c1cc(Br)cc2
• InChI: InChI=1S/C9H6BrClS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H,4H2
• InChIKey: ZIOALKCKGFEWMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(chloromethyl)-1-benzothiophene
• IUPAC Traditional name: 5-bromo-3-(chloromethyl)-1-benzothiophene
• Synonyms: 5-bromo-3-(chloromethyl)-1-benzothiophene

Database IDs

• CAS Number: 852180-53-1
• MDL Number: MFCD07772810
• PubChem SID: 162087899
• PubChem CID: 7164583

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2052655
• LogD (pH = 7.4): 4.2052655
• Log P: 4.2052655
• Molar Refractivity: 56.8878 cm^3
• Polarizability: 22.914871 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%