2-bromo-4-methyl-1-benzothiophene

• ChemBase ID: 812706
• Molecular Formular: C9H7BrS
• Molecular Mass: 227.12088
• Monoisotopic Mass: 225.94518322
• SMILES: c12sc(cc1c(ccc2)C)Br
• Canonical SMILES: Brc1sc2c(c1)c(C)ccc2
• InChI: InChI=1S/C9H7BrS/c1-6-3-2-4-8-7(6)5-9(10)11-8/h2-5H,1H3
• InChIKey: SYOPGIJJIBMGFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methyl-1-benzothiophene
• IUPAC Traditional name: 2-bromo-4-methyl-1-benzothiophene
• Synonyms: 2-BROMO-4-METHYL-BENZOTHIOL

Database IDs

• CAS Number: 14395-53-0

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2974405
• LogD (pH = 7.4): 4.2974405
• Log P: 4.2974405
• Molar Refractivity: 51.222 cm^3
• Polarizability: 20.98839 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%