5-chloro-3-methoxy-2-(propan-2-yloxy)benzaldehyde

• ChemBase ID: 311986
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: c1(c(cc(cc1OC)Cl)C=O)OC(C)C
• Canonical SMILES: COc1cc(Cl)cc(c1OC(C)C)C=O
• InChI: InChI=1S/C11H13ClO3/c1-7(2)15-11-8(6-13)4-9(12)5-10(11)14-3/h4-7H,1-3H3
• InChIKey: ZWOOAUXTBHPQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methoxy-2-(propan-2-yloxy)benzaldehyde
• IUPAC Traditional name: 5-chloro-2-isopropoxy-3-methoxybenzaldehyde
• Synonyms: 5-chloro-2-isopropoxy-3-methoxybenzaldehyde

Database IDs

• CAS Number: 827593-20-4
• MDL Number: MFCD04129270

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7478333
• LogD (pH = 7.4): 2.7478333
• Log P: 2.7478333
• Molar Refractivity: 59.5406 cm^3
• Polarizability: 22.84334 Å^3
• Polar Surface Area: 35.53 Å^2