5-chloro-2-(trifluoromethyl)-1-benzofuran

• ChemBase ID: 29894
• Molecular Formular: C9H4ClF3O
• Molecular Mass: 220.5756696
• Monoisotopic Mass: 219.99027709
• SMILES: o1c(cc2c1ccc(c2)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc2c(c1)cc(o2)C(F)(F)F
• InChI: InChI=1S/C9H4ClF3O/c10-6-1-2-7-5(3-6)4-8(14-7)9(11,12)13/h1-4H
• InChIKey: KEDGIJUWFIFHQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(trifluoromethyl)-1-benzofuran
• IUPAC Traditional name: 5-chloro-2-(trifluoromethyl)-1-benzofuran
• Synonyms: 5-Chloro-2-(trifluoromethyl)benzofuran

Database IDs

• MDL Number: MFCD11226527
• PubChem SID: 160993201
• PubChem CID: 25208470

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5342636
• LogD (pH = 7.4): 3.5342636
• Log P: 3.5342636
• Molar Refractivity: 45.5551 cm^3
• Polarizability: 17.759563 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%