3-chloro-5-ethoxy-4-propoxybenzaldehyde

• ChemBase ID: 234193
• Molecular Formular: C12H15ClO3
• Molecular Mass: 242.6987
• Monoisotopic Mass: 242.07097202
• SMILES: c1(c(cc(cc1OCC)C=O)Cl)OCCC
• Canonical SMILES: CCCOc1c(Cl)cc(cc1OCC)C=O
• InChI: InChI=1S/C12H15ClO3/c1-3-5-16-12-10(13)6-9(8-14)7-11(12)15-4-2/h6-8H,3-5H2,1-2H3
• InChIKey: QZBKKPVUZGCHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-ethoxy-4-propoxybenzaldehyde
• IUPAC Traditional name: 3-chloro-5-ethoxy-4-propoxybenzaldehyde
• Synonyms: 3-chloro-5-ethoxy-4-propoxybenzaldehyde

Database IDs

• MDL Number: MFCD02256411
• PubChem SID: 164290103
• PubChem CID: 2160983

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2105887
• LogD (pH = 7.4): 3.2105887
• Log P: 3.2105887
• Molar Refractivity: 64.3944 cm^3
• Polarizability: 24.699047 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 3.536

Product Information

• Purity: 95%