2-bromo-1-benzothiophene

• ChemBase ID: 92838
• Molecular Formular: C8H5BrS
• Molecular Mass: 213.0943
• Monoisotopic Mass: 211.92953316
• SMILES: s1c(cc2ccccc12)Br
• Canonical SMILES: Brc1cc2c(s1)cccc2
• InChI: InChI=1S/C8H5BrS/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5H
• InChIKey: WIFMYMXKTAVDSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-benzothiophene
• IUPAC Traditional name: 2-bromo-1-benzothiophene
• Synonyms: 2-bromobenzo[b]thiophene; 2-Bromo-1-benzothiophene; 2-Bromobenzo[b]thiophene 97%

Database IDs

• CAS Number: 5394-13-8
• MDL Number: MFCD08435846
• PubChem SID: 162079536
• PubChem CID: 94786

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7840192
• LogD (pH = 7.4): 3.7840192
• Log P: 3.7840192
• Molar Refractivity: 46.1808 cm^3
• Polarizability: 19.23718 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%