2,4-dichloro-3-hydroxybenzaldehyde

• ChemBase ID: 289672
• Molecular Formular: C7H4Cl2O2
• Molecular Mass: 191.01146
• Monoisotopic Mass: 189.95883473
• SMILES: O=Cc1ccc(Cl)c(O)c1Cl
• Canonical SMILES: O=Cc1ccc(c(c1Cl)O)Cl
• InChI: InChI=1S/C7H4Cl2O2/c8-5-2-1-4(3-10)6(9)7(5)11/h1-3,11H
• InChIKey: WJGVQZPOZRUELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-hydroxybenzaldehyde
• IUPAC Traditional name: 2,4-dichloro-3-hydroxybenzaldehyde
• Synonyms: 2,4-Dichloro-3-hydroxybenzaldehyde

Database IDs

• CAS Number: 56962-13-1
• PubChem SID: 180675203
• PubChem CID: 20495378

CALCULATED PROPERTIES

• Acid pKa: 6.0648227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4866698
• LogD (pH = 7.4): 1.3094943
• Log P: 2.5902722
• Molar Refractivity: 44.2325 cm^3
• Polarizability: 16.742352 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%