2-(4-methoxyphenyl)propanal

• ChemBase ID: 245869
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1(ccc(cc1)OC)C(C=O)C
• Canonical SMILES: COc1ccc(cc1)C(C=O)C
• InChI: InChI=1S/C10H12O2/c1-8(7-11)9-3-5-10(12-2)6-4-9/h3-8H,1-2H3
• InChIKey: JDZPCXLQZLJIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)propanal
• IUPAC Traditional name: 2-(4-methoxyphenyl)propanal
• Synonyms: 2-(4-methoxyphenyl)propanal

Database IDs

• MDL Number: MFCD11934515
• PubChem SID: 164301779
• PubChem CID: 221169

CALCULATED PROPERTIES

• Acid pKa: 15.354198
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8376929
• LogD (pH = 7.4): 1.8376929
• Log P: 1.8376929
• Molar Refractivity: 47.4779 cm^3
• Polarizability: 18.437815 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.012

Product Information

• Purity: 95%