7-bromo-2-methyl-1-benzothiophene

• ChemBase ID: 238435
• Molecular Formular: C9H7BrS
• Molecular Mass: 227.12088
• Monoisotopic Mass: 225.94518322
• SMILES: s1c2c(cc1C)cccc2Br
• Canonical SMILES: Cc1cc2c(s1)c(Br)ccc2
• InChI: InChI=1S/C9H7BrS/c1-6-5-7-3-2-4-8(10)9(7)11-6/h2-5H,1H3
• InChIKey: XFHOPSWPWLPVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-methyl-1-benzothiophene
• IUPAC Traditional name: 7-bromo-2-methyl-1-benzothiophene
• Synonyms: 7-bromo-2-methyl-1-benzothiophene

Database IDs

• MDL Number: MFCD08706243
• PubChem SID: 164294345
• PubChem CID: 12623873

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.263884
• LogD (pH = 7.4): 4.263884
• Log P: 4.263884
• Molar Refractivity: 52.0772 cm^3
• Polarizability: 20.955006 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.565

Product Information

• Purity: 95%