3-(2,5-dichlorophenyl)propanal

• ChemBase ID: 167032
• Molecular Formular: C9H8Cl2O
• Molecular Mass: 203.06522
• Monoisotopic Mass: 201.99522024
• SMILES: c1cc(c(cc1Cl)CCC=O)Cl
• Canonical SMILES: Clc1ccc(cc1CCC=O)Cl
• InChI: InChI=1S/C9H8Cl2O/c10-8-3-4-9(11)7(6-8)2-1-5-12/h3-6H,1-2H2
• InChIKey: ACPQYTKTYNGFIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dichlorophenyl)propanal
• IUPAC Traditional name: 3-(2,5-dichlorophenyl)propanal
• Synonyms: 3-(2,5-Dichlorophenyl)propionaldehyde; 2,5-Dichlorobenzenepropanal

Database IDs

• CAS Number: 1057670-83-3
• PubChem SID: 162261165
• PubChem CID: 45790618

CALCULATED PROPERTIES

• Acid pKa: 14.647918
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1050358
• LogD (pH = 7.4): 3.1050358
• Log P: 3.1050358
• Molar Refractivity: 50.6508 cm^3
• Polarizability: 19.68545 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D431895

Antibacterial agent.

REFERENCES

• Itoh, Z., et al.: Am. J. Physiol., 247, G688 (1984)
• Bright, G., et al.: J. Antibiot., 41, 1029 (1984)
• Fernandes, P., et al.: Antimicrob. Agents Chemother., 33, 78 (1984)
• Elliott, R., et al.: J. Med. Chem., 41, 1651 (1984)