7-bromo-1-benzothiophene

• ChemBase ID: 53306
• Molecular Formular: C8H5BrS
• Molecular Mass: 213.0943
• Monoisotopic Mass: 211.92953316
• SMILES: c1cc(c2c(c1)ccs2)Br
• Canonical SMILES: Brc1cccc2c1scc2
• InChI: InChI=1S/C8H5BrS/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5H
• InChIKey: NOICDPBEDNMHQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1-benzothiophene
• IUPAC Traditional name: 7-bromo-1-benzothiophene
• Synonyms: 7-bromo-1-benzothiophene; 7-Bromobenzothiophene; 7-Bromobenzo[b]thiophene

Database IDs

• CAS Number: 1423-61-6
• MDL Number: MFCD06657729
• PubChem SID: 162058069
• PubChem CID: 12045538

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: 19.20543 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.066

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%