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

• ChemBase ID: 28206
• Molecular Formular: C11H11BrO3
• Molecular Mass: 271.10724
• Monoisotopic Mass: 269.98915621
• SMILES: c1(c(cc(cc1OC)C=O)Br)OCC=C
• Canonical SMILES: C=CCOc1c(Br)cc(cc1OC)C=O
• InChI: InChI=1S/C11H11BrO3/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h3,5-7H,1,4H2,2H3
• InChIKey: NYCZXYRKJNJTDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methoxy-4-(prop-2-en-1-yloxy)benzaldehyde
• IUPAC Traditional name: 3-bromo-5-methoxy-4-(prop-2-en-1-yloxy)benzaldehyde
• Synonyms: 4-(Allyloxy)-3-bromo-5-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD02256557
• PubChem SID: 160991513
• PubChem CID: 2168163

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.870408
• LogD (pH = 7.4): 2.870408
• Log P: 2.870408
• Molar Refractivity: 62.3539 cm^3
• Polarizability: 23.551888 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 53°C
• Hydrophobicity(logP): 2.873

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%