2-bromocyclopentane-1,3-dione

• ChemBase ID: 45033
• Molecular Formular: C5H5BrO2
• Molecular Mass: 176.996
• Monoisotopic Mass: 175.9472914
• SMILES: C1(C(=O)CCC1=O)Br
• Canonical SMILES: BrC1C(=O)CCC1=O
• InChI: InChI=1S/C5H5BrO2/c6-5-3(7)1-2-4(5)8/h5H,1-2H2
• InChIKey: ROZCQYLERXSBBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromocyclopentane-1,3-dione
• IUPAC Traditional name: 2-bromocyclopentane-1,3-dione
• Synonyms: 2-Bromo-1,3-cyclopentanedione

Database IDs

• CAS Number: 14203-24-8
• MDL Number: MFCD12827833
• PubChem SID: 162049796
• PubChem CID: 600689

CALCULATED PROPERTIES

• Acid pKa: 5.9482174
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0690535
• LogD (pH = 7.4): -0.25541422
• Log P: 1.2012709
• Molar Refractivity: 31.7123 cm^3
• Polarizability: 12.393784 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199 (dec) °C; 197-199° DEC

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%