3-bromo-7-fluoro-4H-chromen-4-one

• ChemBase ID: 144270
• Molecular Formular: C9H4BrFO2
• Molecular Mass: 243.0292632
• Monoisotopic Mass: 241.93786959
• SMILES: c1cc2c(cc1F)occ(c2=O)Br
• Canonical SMILES: Fc1ccc2c(c1)occ(c2=O)Br
• InChI: InChI=1S/C9H4BrFO2/c10-7-4-13-8-3-5(11)1-2-6(8)9(7)12/h1-4H
• InChIKey: ZIHXBLKZUOFSMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-7-fluoro-4H-chromen-4-one
• IUPAC Traditional name: 3-bromo-7-fluorochromen-4-one
• Synonyms: 3-Bromo-7-fluoro-4H-benzopyran-4-one; 3-Bromo-7-fluoro-4H-chromen-4-one; 3-Bromo-7-fluorochromone

Database IDs

• CAS Number: 1159978-73-0
• MDL Number: MFCD12196363
• PubChem SID: 162238485
• PubChem CID: 71311070

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.637676
• LogD (pH = 7.4): 2.637676
• Log P: 2.637676
• Molar Refractivity: 49.1138 cm^3
• Polarizability: 18.265041 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-98 °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): C9H4BrFO2

DETAILS

Sigma Aldrich - 732893

Packaging
250 mg in glass bottle