2-bromo-1-cyclopropylethan-1-one

• ChemBase ID: 58098
• Molecular Formular: C5H7BrO
• Molecular Mass: 163.01248
• Monoisotopic Mass: 161.96802684
• SMILES: C(=O)(CBr)C1CC1
• Canonical SMILES: BrCC(=O)C1CC1
• InChI: InChI=1S/C5H7BrO/c6-3-5(7)4-1-2-4/h4H,1-3H2
• InChIKey: WCCCDMWRBVVYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-cyclopropylethan-1-one
• IUPAC Traditional name: 2-bromo-1-cyclopropylethanone
• Synonyms: 2-Bromo-1-cyclopropylethanone; 2-bromo-1-cyclopropylethan-1-one

Database IDs

• CAS Number: 69267-75-0
• MDL Number: MFCD08460238
• PubChem SID: 162062861
• PubChem CID: 10920841

CALCULATED PROPERTIES

• Acid pKa: 17.491928
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6089151
• LogD (pH = 7.4): 1.6089151
• Log P: 1.6089151
• Molar Refractivity: 31.3307 cm^3
• Polarizability: 12.165466 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 191°C
• Density: 1.669
• Refractive Index: 1.543
• Partition Coefficient: 1.082
• Hydrophobicity(logP): 0.629

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%; 90+%; 95%; 95+%; 98%