3-methyl-2-(trifluoromethyl)-1-benzofuran

• ChemBase ID: 29898
• Molecular Formular: C10H7F3O
• Molecular Mass: 200.1571896
• Monoisotopic Mass: 200.0448995
• SMILES: o1c(c(c2c1cccc2)C)C(F)(F)F
• Canonical SMILES: Cc1c2ccccc2oc1C(F)(F)F
• InChI: InChI=1S/C10H7F3O/c1-6-7-4-2-3-5-8(7)14-9(6)10(11,12)13/h2-5H,1H3
• InChIKey: FCQIULJGRMYYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(trifluoromethyl)-1-benzofuran
• IUPAC Traditional name: 3-methyl-2-(trifluoromethyl)-1-benzofuran
• Synonyms: 3-Methyl-2-(trifluoromethyl)benzofuran

Database IDs

• MDL Number: MFCD11226528
• PubChem SID: 160993205
• PubChem CID: 37859609

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4436402
• LogD (pH = 7.4): 3.4436402
• Log P: 3.4436402
• Molar Refractivity: 45.7915 cm^3
• Polarizability: 17.517567 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%