3,5-dichloro-4-hydroxybenzaldehyde

• ChemBase ID: 71009
• Molecular Formular: C7H4Cl2O2
• Molecular Mass: 191.01146
• Monoisotopic Mass: 189.95883473
• SMILES: C(=O)c1cc(c(c(c1)Cl)O)Cl
• Canonical SMILES: O=Cc1cc(Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H
• InChIKey: LIYGCLJYTHRBQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-hydroxybenzaldehyde
• IUPAC Traditional name: 3,5-dichloro-4-hydroxybenzaldehyde
• Synonyms: 3,5-Dichloro-4-hydroxybenzaldehyde; 2,6-Dichloro-4-formylphenol

Database IDs

• CAS Number: 2314-36-5
• MDL Number: MFCD00017605
• PubChem SID: 162036715
• PubChem CID: 16839

CALCULATED PROPERTIES

• Polarizability: 16.729061 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.37421
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4824463
• LogD (pH = 7.4): 0.58738554
• Log P: 2.5902722
• Molar Refractivity: 44.2325 cm^3

PROPERTIES

Physical Property

• Melting Point: 156-158°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%