2-bromobut-2-enal

• ChemBase ID: 282382
• Molecular Formular: C4H5BrO
• Molecular Mass: 148.9859
• Monoisotopic Mass: 147.95237678
• SMILES: C(=C\C)(/C=O)\Br
• Canonical SMILES: C/C=C(/C=O)\Br
• InChI: InChI=1S/C4H5BrO/c1-2-4(5)3-6/h2-3H,1H3
• InChIKey: DOZLVLCBCZGSSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromobut-2-enal
• IUPAC Traditional name: 2-bromobut-2-enal
• Synonyms: 2-bromobut-2-enal

Database IDs

• MDL Number: MFCD01734073
• PubChem SID: 180667913
• PubChem CID: 6433836

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3146263
• LogD (pH = 7.4): 1.3146263
• Log P: 1.3146263
• Molar Refractivity: 29.6488 cm^3
• Polarizability: 10.818392 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.263

Product Information

• Purity: 95%