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

• ChemBase ID: 233082
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: c1(c(ccc(c1)C=O)OCC=C)Br
• Canonical SMILES: C=CCOc1ccc(cc1Br)C=O
• InChI: InChI=1S/C10H9BrO2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h2-4,6-7H,1,5H2
• InChIKey: DHDSNZIXKSHPEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02629354
• PubChem SID: 164288992
• PubChem CID: 2716613

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: 20.989637 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 3.223

Product Information

• Purity: 95%