3-chloro-5-ethoxy-4-methoxybenzaldehyde

• ChemBase ID: 233962
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: c1(c(cc(cc1OCC)C=O)Cl)OC
• Canonical SMILES: CCOc1cc(C=O)cc(c1OC)Cl
• InChI: InChI=1S/C10H11ClO3/c1-3-14-9-5-7(6-12)4-8(11)10(9)13-2/h4-6H,3H2,1-2H3
• InChIKey: KBTYBYHNPJXGES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02256401
• PubChem SID: 164289872
• PubChem CID: 2168573

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3312583
• LogD (pH = 7.4): 2.3312583
• Log P: 2.3312583
• Molar Refractivity: 55.1218 cm^3
• Polarizability: 21.036106 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 2.478

Product Information

• Purity: 95%