4-chloro-5-fluoro-2-hydroxybenzaldehyde

• ChemBase ID: 797847
• Molecular Formular: C7H4ClFO2
• Molecular Mass: 174.5568632
• Monoisotopic Mass: 173.98838527
• SMILES: c1(c(cc(c(c1)F)Cl)O)C=O
• Canonical SMILES: O=Cc1cc(F)c(cc1O)Cl
• InChI: InChI=1S/C7H4ClFO2/c8-5-2-7(11)4(3-10)1-6(5)9/h1-3,11H
• InChIKey: IDTOALDXDPGKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluoro-2-hydroxybenzaldehyde
• IUPAC Traditional name: 4-chloro-5-fluoro-2-hydroxybenzaldehyde
• Synonyms: 4-Chloro-5-fluoro-2-hydroxy-benzaldehyde

Database IDs

• CAS Number: 1205551-36-5

CALCULATED PROPERTIES

• Acid pKa: 7.468987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7743251
• LogD (pH = 7.4): 2.513811
• Log P: 2.7789295
• Molar Refractivity: 39.6441 cm^3
• Polarizability: 14.571261 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%