3-chloro-4-propoxybenzaldehyde

• ChemBase ID: 50072
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: c1(c(ccc(c1)C=O)OCCC)Cl
• Canonical SMILES: CCCOc1ccc(cc1Cl)C=O
• InChI: InChI=1S/C10H11ClO2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h3-4,6-7H,2,5H2,1H3
• InChIKey: GCUFCLHWCSRRFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-propoxybenzaldehyde
• IUPAC Traditional name: 3-chloro-4-propoxybenzaldehyde
• Synonyms: 3-Chloro-4-propoxybenzaldehyde

Database IDs

• CAS Number: 99070-71-0
• MDL Number: MFCD06246436
• PubChem SID: 162054835
• PubChem CID: 4772821

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.011452
• LogD (pH = 7.4): 3.011452
• Log P: 3.011452
• Molar Refractivity: 53.1826 cm^3
• Polarizability: 20.320713 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false