5-(trifluoromethyl)-1-benzofuran

• ChemBase ID: 97785
• Molecular Formular: C9H5F3O
• Molecular Mass: 186.1306096
• Monoisotopic Mass: 186.02924944
• SMILES: o1ccc2c1ccc(c2)C(F)(F)F
• Canonical SMILES: FC(c1ccc2c(c1)cco2)(F)F
• InChI: InChI=1S/C9H5F3O/c10-9(11,12)7-1-2-8-6(5-7)3-4-13-8/h1-5H
• InChIKey: PZCIAKIDGUSIMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1-benzofuran
• IUPAC Traditional name: 5-(trifluoromethyl)-1-benzofuran
• Synonyms: 5-(Trifluoromethyl)-1-benzofuran; 5-(Trifluoromethyl)benzo[b]furan; 5-(trifluoromethyl)-1-benzofuran

Database IDs

• CAS Number: 741290-20-0
• MDL Number: MFCD18413278
• PubChem SID: 162084336
• PubChem CID: 23058072

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0102177
• LogD (pH = 7.4): 3.0102177
• Log P: 3.0102177
• Molar Refractivity: 40.8728 cm^3
• Polarizability: 15.772836 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.585

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%