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

• ChemBase ID: 234807
• Molecular Formular: C10H7BrO2
• Molecular Mass: 239.06538
• Monoisotopic Mass: 237.96294146
• SMILES: c1(c(ccc(c1)Br)OCC#C)C=O
• Canonical SMILES: C#CCOc1ccc(cc1C=O)Br
• InChI: InChI=1S/C10H7BrO2/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h1,3-4,6-7H,5H2
• InChIKey: NZDZQWZJQYKDBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(prop-2-yn-1-yloxy)benzaldehyde
• IUPAC Traditional name: 5-bromo-2-(prop-2-yn-1-yloxy)benzaldehyde
• Synonyms: 5-bromo-2-(prop-2-ynyloxy)benzaldehyde

Database IDs

• CAS Number: 122835-14-7
• MDL Number: MFCD03032051
• PubChem SID: 164290717
• PubChem CID: 2120276

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: 20.169207 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 3.279

Product Information

• Purity: 95%