2-(4-chloro-2,3-difluorophenyl)acetaldehyde

• ChemBase ID: 810634
• Molecular Formular: C8H5ClF2O
• Molecular Mass: 190.5745064
• Monoisotopic Mass: 189.9996989
• SMILES: C(C=O)c1c(c(c(cc1)Cl)F)F
• Canonical SMILES: O=CCc1ccc(c(c1F)F)Cl
• InChI: InChI=1S/C8H5ClF2O/c9-6-2-1-5(3-4-12)7(10)8(6)11/h1-2,4H,3H2
• InChIKey: DFVTYVOLXLPBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2,3-difluorophenyl)acetaldehyde
• IUPAC Traditional name: 2-(4-chloro-2,3-difluorophenyl)acetaldehyde
• Synonyms: 2,3-DIFLUORO-4-CHLORO-PHENYLACETALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 12.183432
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3418262
• LogD (pH = 7.4): 2.3418193
• Log P: 2.3418264
• Molar Refractivity: 41.6778 cm^3
• Polarizability: 15.531509 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%