3-bromo-5-ethoxy-4-(prop-2-en-1-yloxy)benzaldehyde

• ChemBase ID: 234022
• Molecular Formular: C12H13BrO3
• Molecular Mass: 285.13382
• Monoisotopic Mass: 284.00480628
• SMILES: c1(c(cc(cc1OCC)C=O)Br)OCC=C
• Canonical SMILES: C=CCOc1c(Br)cc(cc1OCC)C=O
• InChI: InChI=1S/C12H13BrO3/c1-3-5-16-12-10(13)6-9(8-14)7-11(12)15-4-2/h3,6-8H,1,4-5H2,2H3
• InChIKey: SNXYFRWECZCTTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-ethoxy-4-(prop-2-en-1-yloxy)benzaldehyde
• IUPAC Traditional name: 3-bromo-5-ethoxy-4-(prop-2-en-1-yloxy)benzaldehyde
• Synonyms: 4-(allyloxy)-3-bromo-5-ethoxybenzaldehyde

Database IDs

• MDL Number: MFCD02256647
• PubChem SID: 164289932
• PubChem CID: 2168622

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.227216
• LogD (pH = 7.4): 3.227216
• Log P: 3.227216
• Molar Refractivity: 67.1025 cm^3
• Polarizability: 25.367493 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.402

Product Information

• Purity: 95%