4-bromo-1-benzothiophene

• ChemBase ID: 87936
• Molecular Formular: C8H5BrS
• Molecular Mass: 213.0943
• Monoisotopic Mass: 211.92953316
• SMILES: s1ccc2c(cccc12)Br
• Canonical SMILES: Brc1cccc2c1ccs2
• InChI: InChI=1S/C8H5BrS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H
• InChIKey: QPBSEYFVZDMBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-benzothiophene
• IUPAC Traditional name: 4-bromo-1-benzothiophene
• Synonyms: 4-Bromo-1-benzothiophene; 4-Bromobenzo[b]thiophene

Database IDs

• CAS Number: 5118-13-8
• MDL Number: MFCD08669544
• PubChem SID: 162074976
• PubChem CID: 12094208

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6180232
• LogD (pH = 7.4): 3.6180232
• Log P: 3.6180232
• Molar Refractivity: 47.0209 cm^3
• Polarizability: 19.200975 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%