1-bromohex-5-en-2-one

• ChemBase ID: 244742
• Molecular Formular: C6H9BrO
• Molecular Mass: 177.03906
• Monoisotopic Mass: 175.98367691
• SMILES: O=C(CBr)CCC=C
• Canonical SMILES: BrCC(=O)CCC=C
• InChI: InChI=1S/C6H9BrO/c1-2-3-4-6(8)5-7/h2H,1,3-5H2
• InChIKey: SICVUWZDYJMQCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromohex-5-en-2-one
• IUPAC Traditional name: 1-bromohex-5-en-2-one
• Synonyms: 1-bromohex-5-en-2-one

Database IDs

• MDL Number: MFCD20622719
• PubChem SID: 164300652
• PubChem CID: 10678864

CALCULATED PROPERTIES

• Acid pKa: 17.615822
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.114804
• LogD (pH = 7.4): 2.114804
• Log P: 2.114804
• Molar Refractivity: 37.8045 cm^3
• Polarizability: 14.383009 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.148

Product Information

• Purity: 95%