6-bromo-3-iodo-4H-chromen-4-one

• ChemBase ID: 144214
• Molecular Formular: C9H4BrIO2
• Molecular Mass: 350.93533
• Monoisotopic Mass: 349.84393937
• SMILES: c1cc2c(cc1Br)c(=O)c(co2)I
• Canonical SMILES: Brc1ccc2c(c1)c(=O)c(co2)I
• InChI: InChI=1S/C9H4BrIO2/c10-5-1-2-8-6(3-5)9(12)7(11)4-13-8/h1-4H
• InChIKey: JAKJUHSVDDDAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-iodo-4H-chromen-4-one
• IUPAC Traditional name: 6-bromo-3-iodochromen-4-one
• Synonyms: 6-Bromo-3-iodo-4H-benzopyran-4-one; 6-Bromo-3-iodo-4H-chromen-4-one; 6-Bromo-3-iodochromone

Database IDs

• CAS Number: 942474-12-6
• MDL Number: MFCD09475516
• PubChem SID: 162238431
• PubChem CID: 26597142

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4239187
• LogD (pH = 7.4): 3.4239187
• Log P: 3.4239187
• Molar Refractivity: 62.2599 cm^3
• Polarizability: 23.830765 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-149 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Empirical Formula (Hill Notation): C9H4BrIO2

DETAILS

Sigma Aldrich - 732877

Packaging
250 mg in glass bottle