3-bromo-5-methoxy-4-(2-oxo-2-phenylethoxy)benzaldehyde

• ChemBase ID: 28222
• Molecular Formular: C16H13BrO4
• Molecular Mass: 349.17602
• Monoisotopic Mass: 347.9997209
• SMILES: c1(c(cc(cc1OC)C=O)Br)OCC(=O)c1ccccc1
• Canonical SMILES: O=Cc1cc(Br)c(c(c1)OC)OCC(=O)c1ccccc1
• InChI: InChI=1S/C16H13BrO4/c1-20-15-8-11(9-18)7-13(17)16(15)21-10-14(19)12-5-3-2-4-6-12/h2-9H,10H2,1H3
• InChIKey: YTVBHKOHBKHRHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methoxy-4-(2-oxo-2-phenylethoxy)benzaldehyde
• IUPAC Traditional name: 3-bromo-5-methoxy-4-(2-oxo-2-phenylethoxy)benzaldehyde
• Synonyms: 3-Bromo-5-methoxy-4-(2-oxo-2-phenylethoxy)-benzaldehyde

Database IDs

• MDL Number: MFCD05995935
• PubChem SID: 160991529
• PubChem CID: 973886

CALCULATED PROPERTIES

• Acid pKa: 16.581274
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3713806
• LogD (pH = 7.4): 3.3713806
• Log P: 3.3713806
• Molar Refractivity: 83.0929 cm^3
• Polarizability: 31.566423 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false