2-(4-chlorophenoxy)propanedial

• ChemBase ID: 10488
• Molecular Formular: C9H7ClO3
• Molecular Mass: 198.60308
• Monoisotopic Mass: 198.00837176
• SMILES: c1c(ccc(c1)OC(C=O)C=O)Cl
• Canonical SMILES: O=CC(Oc1ccc(cc1)Cl)C=O
• InChI: InChI=1S/C9H7ClO3/c10-7-1-3-8(4-2-7)13-9(5-11)6-12/h1-6,9H
• InChIKey: PXSIXELVDKBAKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)propanedial
• IUPAC Traditional name: 2-(4-chlorophenoxy)propanedial
• Synonyms: (4-Chlorophenoxy)propane-1,3-dial; 2-(4-Chlorophenoxy)malonaldehyde; 2-(4-Chlorophenoxy)malondialdehyde

Database IDs

• CAS Number: 849021-40-5
• MDL Number: MFCD03426063
• PubChem SID: 160973795
• PubChem CID: 3694508

CALCULATED PROPERTIES

• Acid pKa: 5.1027107
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0318707
• LogD (pH = 7.4): -0.66640794
• Log P: 1.5746881
• Molar Refractivity: 47.5399 cm^3
• Polarizability: 18.604427 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118°C

Safety Information

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