4-butoxy-3-chloro-5-methoxybenzaldehyde

• ChemBase ID: 311982
• Molecular Formular: C12H15ClO3
• Molecular Mass: 242.6987
• Monoisotopic Mass: 242.07097202
• SMILES: c1(c(cc(cc1OC)C=O)Cl)OCCCC
• Canonical SMILES: CCCCOc1c(Cl)cc(cc1OC)C=O
• InChI: InChI=1S/C12H15ClO3/c1-3-4-5-16-12-10(13)6-9(8-14)7-11(12)15-2/h6-8H,3-5H2,1-2H3
• InChIKey: SWBBWWCRHKXGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-3-chloro-5-methoxybenzaldehyde
• IUPAC Traditional name: 4-butoxy-3-chloro-5-methoxybenzaldehyde
• Synonyms: 4-butoxy-3-chloro-5-methoxybenzaldehyde

Database IDs

• CAS Number: 483316-01-4
• MDL Number: MFCD02256352

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2983494
• LogD (pH = 7.4): 3.2983494
• Log P: 3.2983494
• Molar Refractivity: 64.2468 cm^3
• Polarizability: 24.699184 Å^3
• Polar Surface Area: 35.53 Å^2