5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde

• ChemBase ID: 122669
• Molecular Formular: C12H6ClF3O2
• Molecular Mass: 274.6230496
• Monoisotopic Mass: 274.00084177
• SMILES: c1(C(F)(F)F)cc(c2oc(cc2)C=O)ccc1Cl
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C12H6ClF3O2/c13-10-3-1-7(5-9(10)12(14,15)16)11-4-2-8(6-17)18-11/h1-6H
• InChIKey: ONQGWRANUXCWOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde
• IUPAC Traditional name: 5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde
• Synonyms: 5-(4-chloro-3-(trifluoromethyl)phenyl)furan-2-carbaldehyde; 5-(4-Chloro-3-trifluoromethyl-phenyl)-furan-2-carbaldehyde

Database IDs

• MDL Number: MFCD03031808
• PubChem SID: 162217022
• PubChem CID: 799420

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7951145
• LogD (pH = 7.4): 3.7951145
• Log P: 3.7951145
• Molar Refractivity: 60.8251 cm^3
• Polarizability: 23.091366 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 4.217

Product Information

• Purity: 95%