4-bromo-2-(chloromethyl)-1-benzothiophene

• ChemBase ID: 801589
• Molecular Formular: C9H6BrClS
• Molecular Mass: 261.56594
• Monoisotopic Mass: 259.90621087
• SMILES: s1c(cc2c(cccc12)Br)CCl
• Canonical SMILES: ClCc1sc2c(c1)c(Br)ccc2
• InChI: InChI=1S/C9H6BrClS/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-4H,5H2
• InChIKey: CARBFZPYVBCFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(chloromethyl)-1-benzothiophene
• IUPAC Traditional name: 4-bromo-2-(chloromethyl)-1-benzothiophene
• Synonyms: 4-BROMO-2-(CHLOROMETHYL)-1-BENZOTHIOPHENE

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3377047
• LogD (pH = 7.4): 4.3377047
• Log P: 4.3377047
• Molar Refractivity: 56.6719 cm^3
• Polarizability: 22.921083 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%