2-bromocyclohex-2-en-1-one

• ChemBase ID: 64458
• Molecular Formular: C6H7BrO
• Molecular Mass: 175.02318
• Monoisotopic Mass: 173.96802684
• SMILES: C1(=CCCCC1=O)Br
• Canonical SMILES: O=C1CCCC=C1Br
• InChI: InChI=1S/C6H7BrO/c7-5-3-1-2-4-6(5)8/h3H,1-2,4H2
• InChIKey: KYNHSQQWQIIFTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromocyclohex-2-en-1-one
• IUPAC Traditional name: 2-bromocyclohex-2-en-1-one
• Synonyms: 2-Bromocyclohex-2-en-1-one

Database IDs

• CAS Number: 50870-61-6
• MDL Number: MFCD11109363
• PubChem SID: 162030197
• PubChem CID: 10965037

CALCULATED PROPERTIES

• Acid pKa: 19.857466
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.039678
• LogD (pH = 7.4): 2.039678
• Log P: 2.039678
• Molar Refractivity: 36.95 cm^3
• Polarizability: 13.713156 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%