2-chloro-3-fluoro-6-hydroxybenzaldehyde

• ChemBase ID: 797822
• Molecular Formular: C7H4ClFO2
• Molecular Mass: 174.5568632
• Monoisotopic Mass: 173.98838527
• SMILES: c1(c(c(ccc1O)F)Cl)C=O
• Canonical SMILES: O=Cc1c(O)ccc(c1Cl)F
• InChI: InChI=1S/C7H4ClFO2/c8-7-4(3-10)6(11)2-1-5(7)9/h1-3,11H
• InChIKey: BIJQDOONYNJEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-fluoro-6-hydroxybenzaldehyde
• IUPAC Traditional name: 2-chloro-3-fluoro-6-hydroxybenzaldehyde
• Synonyms: 2-Chloro-3-fluoro-6-hydroxy-benzaldehyde

Database IDs

• CAS Number: 1263378-00-2

CALCULATED PROPERTIES

• Acid pKa: 7.595902
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7754867
• LogD (pH = 7.4): 2.5669367
• Log P: 2.7789295
• Molar Refractivity: 39.6441 cm^3
• Polarizability: 14.581456 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%