8-bromo-2H-chromen-2-one

• ChemBase ID: 67078
• Molecular Formular: C9H5BrO2
• Molecular Mass: 225.0388
• Monoisotopic Mass: 223.9472914
• SMILES: c1(=O)ccc2c(o1)c(ccc2)Br
• Canonical SMILES: O=c1ccc2c(o1)c(Br)ccc2
• InChI: InChI=1S/C9H5BrO2/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5H
• InChIKey: BIVMXYHSBRLPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2H-chromen-2-one
• IUPAC Traditional name: 8-bromochromen-2-one
• Synonyms: 8-Bromo-2H-1-benzopyran-2-one

Database IDs

• CAS Number: 33491-30-4
• MDL Number: MFCD09999238
• PubChem SID: 162032814
• PubChem CID: 11160450

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5521123
• LogD (pH = 7.4): 2.5521123
• Log P: 2.5521123
• Molar Refractivity: 49.1714 cm^3
• Polarizability: 18.55978 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%