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

• ChemBase ID: 311562
• Molecular Formular: C10H7BrO2
• Molecular Mass: 239.06538
• Monoisotopic Mass: 237.96294146
• SMILES: C(#C)COc1c(cc(C=O)cc1)Br
• Canonical SMILES: C#CCOc1ccc(cc1Br)C=O
• InChI: InChI=1S/C10H7BrO2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h1,3-4,6-7H,5H2
• InChIKey: YIXFLBMKMCLBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(prop-2-yn-1-yloxy)benzaldehyde
• IUPAC Traditional name: 3-bromo-4-(prop-2-yn-1-yloxy)benzaldehyde
• Synonyms: 3-bromo-4-(2-propyn-1-yloxy)benzaldehyde

Database IDs

• CAS Number: 428487-30-3
• MDL Number: MFCD02604576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5249126
• LogD (pH = 7.4): 2.5249126
• Log P: 2.5249126
• Molar Refractivity: 54.3082 cm^3
• Polarizability: 20.174032 Å^3
• Polar Surface Area: 26.3 Å^2