5-bromo-2-(prop-2-en-1-yloxy)benzaldehyde

• ChemBase ID: 311976
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: c1(c(ccc(c1)Br)OCC=C)C=O
• Canonical SMILES: C=CCOc1ccc(cc1C=O)Br
• InChI: InChI=1S/C10H9BrO2/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h2-4,6-7H,1,5H2
• InChIKey: XYVUMFXVQDVVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(prop-2-en-1-yloxy)benzaldehyde
• IUPAC Traditional name: 5-bromo-2-(prop-2-en-1-yloxy)benzaldehyde
• Synonyms: 2-(allyloxy)-5-bromobenzaldehyde

Database IDs

• CAS Number: 40359-62-4
• MDL Number: MFCD02257424

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0280793
• LogD (pH = 7.4): 3.0280793
• Log P: 3.0280793
• Molar Refractivity: 55.8907 cm^3
• Polarizability: 20.984749 Å^3
• Polar Surface Area: 26.3 Å^2