3-chloro-5-ethyl-2-propoxybenzaldehyde

• ChemBase ID: 50149
• Molecular Formular: C12H15ClO2
• Molecular Mass: 226.6993
• Monoisotopic Mass: 226.0760574
• SMILES: c1(c(c(cc(c1)CC)Cl)OCCC)C=O
• Canonical SMILES: CCCOc1c(Cl)cc(cc1C=O)CC
• InChI: InChI=1S/C12H15ClO2/c1-3-5-15-12-10(8-14)6-9(4-2)7-11(12)13/h6-8H,3-5H2,1-2H3
• InChIKey: LKXFWSARFBIWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-ethyl-2-propoxybenzaldehyde
• IUPAC Traditional name: 3-chloro-5-ethyl-2-propoxybenzaldehyde
• Synonyms: 3-Chloro-5-ethyl-2-propoxybenzaldehyde

Database IDs

• MDL Number: MFCD06246204
• PubChem SID: 162054912
• PubChem CID: 53409732

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.969442
• LogD (pH = 7.4): 3.969442
• Log P: 3.969442
• Molar Refractivity: 62.8248 cm^3
• Polarizability: 23.919554 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false