7-fluoro-4H-chromen-4-one

• ChemBase ID: 143537
• Molecular Formular: C9H5FO2
• Molecular Mass: 164.1332032
• Monoisotopic Mass: 164.02735762
• SMILES: c1cc2c(=O)ccoc2cc1F
• Canonical SMILES: Fc1ccc2c(c1)occc2=O
• InChI: InChI=1S/C9H5FO2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H
• InChIKey: ITJYBKLZZBMQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4H-chromen-4-one
• IUPAC Traditional name: 7-fluorochromen-4-one
• Synonyms: 7-Fluoro-4H-chromen-4-one; 7-Flourochromone

Database IDs

• CAS Number: 1159979-17-5
• MDL Number: MFCD12196468
• PubChem SID: 162237755
• PubChem CID: 22934709

CALCULATED PROPERTIES

• Acid pKa: 15.547616
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8121825
• LogD (pH = 7.4): 1.8121825
• Log P: 1.8121825
• Molar Refractivity: 41.5045 cm^3
• Polarizability: 15.318694 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-114 °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): C9H5FO2

DETAILS

Sigma Aldrich - 732826

Packaging
250 mg in glass bottle