5-chloro-3-fluoro-2-hydroxybenzaldehyde

• ChemBase ID: 245920
• Molecular Formular: C7H4ClFO2
• Molecular Mass: 174.5568632
• Monoisotopic Mass: 173.98838527
• SMILES: c1(c(c(cc(c1)Cl)F)O)C=O
• Canonical SMILES: O=Cc1cc(Cl)cc(c1O)F
• InChI: InChI=1S/C7H4ClFO2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H
• InChIKey: JTMDXYDKAJYWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-fluoro-2-hydroxybenzaldehyde
• IUPAC Traditional name: 5-chloro-3-fluoro-2-hydroxybenzaldehyde
• Synonyms: 5-chloro-3-fluoro-2-hydroxybenzaldehyde

Database IDs

• MDL Number: MFCD16658025
• PubChem SID: 164301830
• PubChem CID: 71695423

CALCULATED PROPERTIES

• Acid pKa: 6.934536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7633975
• LogD (pH = 7.4): 2.1972895
• Log P: 2.7789295
• Molar Refractivity: 39.6441 cm^3
• Polarizability: 14.541294 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.659

Product Information

• Purity: 95%