2-bromo-5-ethoxy-4-(propan-2-yloxy)benzaldehyde

• ChemBase ID: 26096
• Molecular Formular: C12H15BrO3
• Molecular Mass: 287.1497
• Monoisotopic Mass: 286.02045634
• SMILES: c1(cc(c(cc1OCC)C=O)Br)OC(C)C
• Canonical SMILES: CCOc1cc(C=O)c(cc1OC(C)C)Br
• InChI: InChI=1S/C12H15BrO3/c1-4-15-11-5-9(7-14)10(13)6-12(11)16-8(2)3/h5-8H,4H2,1-3H3
• InChIKey: INWGJALHGYWTSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-ethoxy-4-(propan-2-yloxy)benzaldehyde
• IUPAC Traditional name: 2-bromo-5-ethoxy-4-isopropoxybenzaldehyde
• Synonyms: 2-Bromo-5-ethoxy-4-isopropoxybenzaldehyde

Database IDs

• MDL Number: MFCD02256885
• PubChem SID: 160989403
• PubChem CID: 819964

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.269349
• LogD (pH = 7.4): 3.269349
• Log P: 3.269349
• Molar Refractivity: 67.1072 cm^3
• Polarizability: 25.615025 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false