2,5-dichloro-4-hydroxybenzaldehyde

• ChemBase ID: 243916
• Molecular Formular: C7H4Cl2O2
• Molecular Mass: 191.01146
• Monoisotopic Mass: 189.95883473
• SMILES: c1(c(cc(c(c1)Cl)O)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)c(cc1Cl)O
• InChI: InChI=1S/C7H4Cl2O2/c8-5-2-7(11)6(9)1-4(5)3-10/h1-3,11H
• InChIKey: BUJHRHRKNMSZAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-4-hydroxybenzaldehyde
• IUPAC Traditional name: 2,5-dichloro-4-hydroxybenzaldehyde
• Synonyms: 2,5-dichloro-4-hydroxybenzaldehyde

Database IDs

• MDL Number: MFCD06656940
• PubChem SID: 164299826
• PubChem CID: 528381

CALCULATED PROPERTIES

• Acid pKa: 5.1808357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1083076
• LogD (pH = 7.4): 0.7399332
• Log P: 2.5902722
• Molar Refractivity: 44.2325 cm^3
• Polarizability: 16.720644 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.729

Product Information

• Purity: 95%