3-chloro-5-methoxy-4-(propan-2-yloxy)benzaldehyde

• ChemBase ID: 236054
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: c1(c(cc(cc1OC)C=O)Cl)OC(C)C
• Canonical SMILES: O=Cc1cc(Cl)c(c(c1)OC)OC(C)C
• InChI: InChI=1S/C11H13ClO3/c1-7(2)15-11-9(12)4-8(6-13)5-10(11)14-3/h4-7H,1-3H3
• InChIKey: YJXAUTANCTWVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methoxy-4-(propan-2-yloxy)benzaldehyde
• IUPAC Traditional name: 3-chloro-4-isopropoxy-5-methoxybenzaldehyde
• Synonyms: 3-chloro-4-isopropoxy-5-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD02256382
• PubChem SID: 164291964
• PubChem CID: 883330

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• 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: 22.866589 Å^3
• Polar Surface Area: 35.53 Å^2

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 2.787

Product Information

• Purity: 95%