2-(6-chloro-2,3-difluorophenyl)acetaldehyde

• ChemBase ID: 810625
• Molecular Formular: C8H5ClF2O
• Molecular Mass: 190.5745064
• Monoisotopic Mass: 189.9996989
• SMILES: C(C=O)c1c(c(ccc1Cl)F)F
• Canonical SMILES: O=CCc1c(Cl)ccc(c1F)F
• InChI: InChI=1S/C8H5ClF2O/c9-6-1-2-7(10)8(11)5(6)3-4-12/h1-2,4H,3H2
• InChIKey: DQFDUFDVZJKZCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-2,3-difluorophenyl)acetaldehyde
• IUPAC Traditional name: 2-(6-chloro-2,3-difluorophenyl)acetaldehyde
• Synonyms: 2,3-DIFLUORO-6-CHLORO-PHENYLACETALDEHYDE

Database IDs

• CAS Number: 887585-98-0

CALCULATED PROPERTIES

• Acid pKa: 11.245377
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3418257
• LogD (pH = 7.4): 2.3417645
• Log P: 2.3418264
• Molar Refractivity: 41.6778 cm^3
• Polarizability: 15.507063 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%