5-fluoro-1-benzothiophene

• ChemBase ID: 234973
• Molecular Formular: C8H5FS
• Molecular Mass: 152.1887032
• Monoisotopic Mass: 152.00959938
• SMILES: c12c(scc1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)ccs2
• InChI: InChI=1S/C8H5FS/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H
• InChIKey: VKBPSLNJNKFVAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-benzothiophene
• IUPAC Traditional name: 5-fluoro-1-benzothiophene
• Synonyms: 5-fluoro-1-benzothiophene; 5-Fluorobenzo[b]thiophene

Database IDs

• CAS Number: 70060-12-7
• MDL Number: MFCD11110411
• PubChem SID: 164290883
• PubChem CID: 11815950

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9919724
• LogD (pH = 7.4): 2.9919724
• Log P: 2.9919724
• Molar Refractivity: 39.6145 cm^3
• Polarizability: 16.135902 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.347

Product Information

• Purity: 95%; 95+%