7-bromo-4H-chromen-4-one

• ChemBase ID: 143534
• Molecular Formular: C9H5BrO2
• Molecular Mass: 225.0388
• Monoisotopic Mass: 223.9472914
• SMILES: c1cc2c(=O)ccoc2cc1Br
• Canonical SMILES: Brc1ccc2c(c1)occc2=O
• InChI: InChI=1S/C9H5BrO2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H
• InChIKey: WWAOCYNUAWVKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4H-chromen-4-one
• IUPAC Traditional name: 7-bromochromen-4-one
• Synonyms: 7-Bromo-4H-chromen-4-one; 7-Bromochromone

Database IDs

• CAS Number: 168759-60-2
• MDL Number: MFCD12196350
• PubChem SID: 162237752
• PubChem CID: 18686752

CALCULATED PROPERTIES

• Acid pKa: 15.45253
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4382331
• LogD (pH = 7.4): 2.4382331
• Log P: 2.4382331
• Molar Refractivity: 48.9109 cm^3
• Polarizability: 18.472353 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-159 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C9H5BrO2

DETAILS

Sigma Aldrich - 732818

Packaging
250 mg in glass bottle