3-chloro-6-ethoxy-2,4-dimethylbenzaldehyde

• ChemBase ID: 50121
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: c1(c(c(c(cc1OCC)C)Cl)C)C=O
• Canonical SMILES: CCOc1cc(C)c(c(c1C=O)C)Cl
• InChI: InChI=1S/C11H13ClO2/c1-4-14-10-5-7(2)11(12)8(3)9(10)6-13/h5-6H,4H2,1-3H3
• InChIKey: UFAQDFNBCJEATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-ethoxy-2,4-dimethylbenzaldehyde
• IUPAC Traditional name: 3-chloro-6-ethoxy-2,4-dimethylbenzaldehyde
• Synonyms: 3-Chloro-6-ethoxy-2,4-dimethylbenzaldehyde

Database IDs

• MDL Number: MFCD06246174
• PubChem SID: 162054884
• PubChem CID: 53409736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5157723
• LogD (pH = 7.4): 3.5157723
• Log P: 3.5157723
• Molar Refractivity: 58.741 cm^3
• Polarizability: 21.98211 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