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

• ChemBase ID: 53863
• Molecular Formular: C9H6BrClS
• Molecular Mass: 261.56594
• Monoisotopic Mass: 259.90621087
• SMILES: c1(ccc2c(c1)cc(s2)CCl)Br
• Canonical SMILES: ClCc1cc2c(s1)ccc(c2)Br
• InChI: InChI=1S/C9H6BrClS/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4H,5H2
• InChIKey: SUAZHKPEAOIZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(chloromethyl)-1-benzothiophene
• IUPAC Traditional name: 5-bromo-2-(chloromethyl)-1-benzothiophene
• Synonyms: 5-Bromo-2-chloromethyl-benzo[b]thiophene

Database IDs

• MDL Number: MFCD18384838
• PubChem SID: 162058626
• PubChem CID: 15133757

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: 22.917118 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90+%