3-(bromomethyl)-1-benzothiophene

• ChemBase ID: 261378
• Molecular Formular: C9H7BrS
• Molecular Mass: 227.12088
• Monoisotopic Mass: 225.94518322
• SMILES: c1(csc2c1cccc2)CBr
• Canonical SMILES: BrCc1csc2c1cccc2
• InChI: InChI=1S/C9H7BrS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H,5H2
• InChIKey: WYKHJZSILIVQKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-1-benzothiophene
• IUPAC Traditional name: 3-(bromomethyl)-1-benzothiophene
• Synonyms: 3-(bromomethyl)-1-benzothiophene

Database IDs

• MDL Number: MFCD00098683
• PubChem SID: 164317288
• PubChem CID: 11264641

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6220078
• LogD (pH = 7.4): 3.6220078
• Log P: 3.6220078
• Molar Refractivity: 52.2485 cm^3
• Polarizability: 20.929281 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.954

Product Information

• Purity: 95%