4-(butan-2-yloxy)-3-chloro-5-methoxybenzaldehyde

• ChemBase ID: 311599
• Molecular Formular: C12H15ClO3
• Molecular Mass: 242.6987
• Monoisotopic Mass: 242.07097202
• SMILES: c1(c(cc(cc1OC)C=O)Cl)OC(CC)C
• Canonical SMILES: CCC(Oc1c(Cl)cc(cc1OC)C=O)C
• InChI: InChI=1S/C12H15ClO3/c1-4-8(2)16-12-10(13)5-9(7-14)6-11(12)15-3/h5-8H,4H2,1-3H3
• InChIKey: MCQWSEMSJCICFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-yloxy)-3-chloro-5-methoxybenzaldehyde
• IUPAC Traditional name: 3-chloro-5-methoxy-4-(sec-butoxy)benzaldehyde
• Synonyms: 4-sec-butoxy-3-chloro-5-methoxybenzaldehyde

Database IDs

• CAS Number: 872183-59-0
• MDL Number: MFCD02629670

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2703557
• LogD (pH = 7.4): 3.2703557
• Log P: 3.2703557
• Molar Refractivity: 64.0646 cm^3
• Polarizability: 24.699123 Å^3
• Polar Surface Area: 35.53 Å^2