5-methyl-2-(trifluoromethyl)furan-3-carbonyl chloride

• ChemBase ID: 97986
• Molecular Formular: C7H4ClF3O2
• Molecular Mass: 212.5536696
• Monoisotopic Mass: 211.98519171
• SMILES: o1c(cc(c1C(F)(F)F)C(=O)Cl)C
• Canonical SMILES: Cc1cc(c(o1)C(F)(F)F)C(=O)Cl
• InChI: InChI=1S/C7H4ClF3O2/c1-3-2-4(6(8)12)5(13-3)7(9,10)11/h2H,1H3
• InChIKey: YJUNYUKKNWEHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(trifluoromethyl)furan-3-carbonyl chloride
• IUPAC Traditional name: 5-methyl-2-(trifluoromethyl)furan-3-carbonyl chloride
• Synonyms: 5-Methyl-2-(trifluoromethyl)furan-3-carbonyl chloride 95+%

Database IDs

• CAS Number: 175276-66-1
• MDL Number: MFCD00275562
• PubChem SID: 162084461
• PubChem CID: 2775638

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3018148
• LogD (pH = 7.4): 2.3018148
• Log P: 2.3018148
• Molar Refractivity: 40.687 cm^3
• Polarizability: 14.37948 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Store at -20°C