3-chloro-2-ethoxy-5-ethylbenzaldehyde

• ChemBase ID: 50148
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: c1(c(c(cc(c1)CC)Cl)OCC)C=O
• Canonical SMILES: CCOc1c(Cl)cc(cc1C=O)CC
• InChI: InChI=1S/C11H13ClO2/c1-3-8-5-9(7-13)11(14-4-2)10(12)6-8/h5-7H,3-4H2,1-2H3
• InChIKey: ZNDXQXGRWNZXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-ethoxy-5-ethylbenzaldehyde
• IUPAC Traditional name: 3-chloro-2-ethoxy-5-ethylbenzaldehyde
• Synonyms: 3-Chloro-2-ethoxy-5-ethylbenzaldehyde

Database IDs

• MDL Number: MFCD06246177
• PubChem SID: 162054911
• PubChem CID: 53409726

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4469197
• LogD (pH = 7.4): 3.4469197
• Log P: 3.4469197
• Molar Refractivity: 58.3008 cm^3
• Polarizability: 22.082445 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