3-bromo-2-methyl-1-benzothiophene

• ChemBase ID: 294374
• Molecular Formular: C9H7BrS
• Molecular Mass: 227.12088
• Monoisotopic Mass: 225.94518322
• SMILES: Cc1c(Br)c2ccccc2s1
• Canonical SMILES: Brc1c(C)sc2c1cccc2
• InChI: InChI=1S/C9H7BrS/c1-6-9(10)7-4-2-3-5-8(7)11-6/h2-5H,1H3
• InChIKey: WFTBGTKQMKDPOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methyl-1-benzothiophene
• IUPAC Traditional name: 3-bromo-2-methyl-1-benzothiophene
• Synonyms: 3-Bromo-2-methylbenzo[b]thiophene

Database IDs

• CAS Number: 10243-15-9
• MDL Number: MFCD01830303
• PubChem SID: 180679905
• PubChem CID: 821864

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: 20.956833 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%