4-(2-chlorophenoxy)benzaldehyde

• ChemBase ID: 34493
• Molecular Formular: C13H9ClO2
• Molecular Mass: 232.66236
• Monoisotopic Mass: 232.02910721
• SMILES: c1cc(c(cc1)Cl)Oc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)Oc1ccccc1Cl
• InChI: InChI=1S/C13H9ClO2/c14-12-3-1-2-4-13(12)16-11-7-5-10(9-15)6-8-11/h1-9H
• InChIKey: DXWBQHZLDLXBBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenoxy)benzaldehyde
• IUPAC Traditional name: 4-(2-chlorophenoxy)benzaldehyde
• Synonyms: 4-(2-Chlorophenoxy)benzaldehyde

Database IDs

• CAS Number: 158771-11-0
• MDL Number: MFCD07365210
• PubChem SID: 160997800
• PubChem CID: 10489773

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.79008
• LogD (pH = 7.4): 3.79008
• Log P: 3.79008
• Molar Refractivity: 63.6876 cm^3
• Polarizability: 24.431276 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false