5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl chloride

• ChemBase ID: 72321
• Molecular Formular: C12H6ClF3O2
• Molecular Mass: 274.6230496
• Monoisotopic Mass: 274.00084177
• SMILES: c1(oc(cc1)C(=O)Cl)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: ClC(=O)c1ccc(o1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H6ClF3O2/c13-11(17)10-5-4-9(18-10)7-2-1-3-8(6-7)12(14,15)16/h1-6H
• InChIKey: YFCONVZSRNZPOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl chloride
• IUPAC Traditional name: 5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl chloride
• Synonyms: 5-[3-(Trifluoromethyl)phenyl]-2-furoyl chloride

Database IDs

• PubChem SID: 162104114
• PubChem CID: 2772078

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.66948
• LogD (pH = 7.4): 3.66948
• Log P: 3.66948
• Molar Refractivity: 60.551 cm^3
• Polarizability: 23.068155 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT