5-bromo-2-methyl-1-benzothiophene

• ChemBase ID: 245409
• Molecular Formular: C9H7BrS
• Molecular Mass: 227.12088
• Monoisotopic Mass: 225.94518322
• SMILES: s1c(cc2c1ccc(c2)Br)C
• Canonical SMILES: Brc1ccc2c(c1)cc(s2)C
• InChI: InChI=1S/C9H7BrS/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-5H,1H3
• InChIKey: UTFSSVWJVFAACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methyl-1-benzothiophene
• IUPAC Traditional name: 5-bromo-2-methyl-1-benzothiophene
• Synonyms: 5-bromo-2-methyl-1-benzothiophene

Database IDs

• MDL Number: MFCD16657763
• PubChem SID: 164301319
• PubChem CID: 13663035

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: 20.946472 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 4.565

Product Information

• Purity: 95%