2-(3-chlorophenoxy)propanedial

• ChemBase ID: 10489
• Molecular Formular: C9H7ClO3
• Molecular Mass: 198.60308
• Monoisotopic Mass: 198.00837176
• SMILES: c1(cccc(c1)OC(C=O)C=O)Cl
• Canonical SMILES: O=CC(Oc1cccc(c1)Cl)C=O
• InChI: InChI=1S/C9H7ClO3/c10-7-2-1-3-8(4-7)13-9(5-11)6-12/h1-6,9H
• InChIKey: UPJGTUJTUQQRNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenoxy)propanedial
• IUPAC Traditional name: 2-(3-chlorophenoxy)propanedial
• Synonyms: 2-(3-Chlorophenoxy)malondialdehyde

Database IDs

• CAS Number: 849021-39-2
• MDL Number: MFCD03426060
• PubChem SID: 160973796
• PubChem CID: 4664937

CALCULATED PROPERTIES

• Acid pKa: 5.102353
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.031616
• LogD (pH = 7.4): -0.66671884
• Log P: 1.5746881
• Molar Refractivity: 47.5399 cm^3
• Polarizability: 18.612696 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-125°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false