2-(3,4-dichlorophenyl)acetaldehyde

• ChemBase ID: 69029
• Molecular Formular: C8H6Cl2O
• Molecular Mass: 189.03864
• Monoisotopic Mass: 187.97957017
• SMILES: C(=O)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=CCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H6Cl2O/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,4-5H,3H2
• InChIKey: IGCIXTSHNCIYBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)acetaldehyde
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)acetaldehyde
• Synonyms: 2-(3,4-Dichlorophenyl)acetaldehyde

Database IDs

• CAS Number: 93467-56-2
• MDL Number: MFCD02261741
• PubChem SID: 162034758
• PubChem CID: 11171470

CALCULATED PROPERTIES

• Acid pKa: 14.179673
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6604671
• LogD (pH = 7.4): 2.6604671
• Log P: 2.6604671
• Molar Refractivity: 46.0498 cm^3
• Polarizability: 17.885551 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%