3-chloro-2-ethoxy-5-methylbenzaldehyde

• ChemBase ID: 50144
• Molecular Formular: C10H11ClO2
• Molecular Mass: 198.64614
• Monoisotopic Mass: 198.04475727
• SMILES: c1(c(c(cc(c1)C)Cl)OCC)C=O
• Canonical SMILES: CCOc1c(Cl)cc(cc1C=O)C
• InChI: InChI=1S/C10H11ClO2/c1-3-13-10-8(6-12)4-7(2)5-9(10)11/h4-6H,3H2,1-2H3
• InChIKey: QITQISYXOQVJPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06246189
• PubChem SID: 162054907
• PubChem CID: 53409728

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0023508
• LogD (pH = 7.4): 3.0023508
• Log P: 3.0023508
• Molar Refractivity: 53.6998 cm^3
• Polarizability: 20.24757 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