5-bromo-3-methyl-1-benzothiophene

• ChemBase ID: 64945
• Molecular Formular: C9H7BrS
• Molecular Mass: 227.12088
• Monoisotopic Mass: 225.94518322
• SMILES: c1(ccc2scc(c2c1)C)Br
• Canonical SMILES: Brc1ccc2c(c1)c(C)cs2
• InChI: InChI=1S/C9H7BrS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5H,1H3
• InChIKey: YSYLNZAFOPVZLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methyl-1-benzothiophene
• IUPAC Traditional name: 5-bromo-3-methyl-1-benzothiophene
• Synonyms: 5-Bromo-3-methylbenzo[b]thiophene

Database IDs

• CAS Number: 1196-09-4
• MDL Number: MFCD05664866
• PubChem SID: 162030684
• PubChem CID: 14175764

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1314445
• LogD (pH = 7.4): 4.1314445
• Log P: 4.1314445
• Molar Refractivity: 52.0621 cm^3
• Polarizability: 20.944742 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%