3-chloro-2,4,5-trifluorobenzaldehyde

• ChemBase ID: 797322
• Molecular Formular: C7H2ClF3O
• Molecular Mass: 194.5383896
• Monoisotopic Mass: 193.97462702
• SMILES: c1(c(c(c(c(c1)F)F)Cl)F)C=O
• Canonical SMILES: O=Cc1cc(F)c(c(c1F)Cl)F
• InChI: InChI=1S/C7H2ClF3O/c8-5-6(10)3(2-12)1-4(9)7(5)11/h1-2H
• InChIKey: FNOTUPISSVMOCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,4,5-trifluorobenzaldehyde
• IUPAC Traditional name: 3-chloro-2,4,5-trifluorobenzaldehyde
• Synonyms: 3-Chloro-2,4,5-trifluorobenzaldehyde

Database IDs

• CAS Number: 101513-80-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7178986
• LogD (pH = 7.4): 2.7178986
• Log P: 2.7178986
• Molar Refractivity: 38.096 cm^3
• Polarizability: 13.663989 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%