7-fluoro-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 36436
• Molecular Formular: C10H5FO3
• Molecular Mass: 192.1433032
• Monoisotopic Mass: 192.02227224
• SMILES: c1c(cc2c(c1)c(=O)c(co2)C=O)F
• Canonical SMILES: O=Cc1coc2c(c1=O)ccc(c2)F
• InChI: InChI=1S/C10H5FO3/c11-7-1-2-8-9(3-7)14-5-6(4-12)10(8)13/h1-5H
• InChIKey: QSWSDWVNEPDHIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 7-fluoro-4-oxochromene-3-carbaldehyde
• Synonyms: 3-Formyl-7-fluorochromone; 7-Fluoro-4-oxo-4H-1-benzopyran-3-carboxaldehyde; 7-Fluoro-4-oxo-4H-chromene-3-carboxaldehyde; 7-Fluorochromone-3-carboxaldehyde; 7-Fluoro-4-oxo-4H-chromene-3-carbaldehyde

Database IDs

• CAS Number: 69155-78-8
• MDL Number: MFCD12027720
• PubChem SID: 160999743
• PubChem CID: 13779705

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2408093
• LogD (pH = 7.4): 1.2408093
• Log P: 1.2408093
• Molar Refractivity: 46.6534 cm^3
• Polarizability: 17.28563 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-140 °C

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C10H5FO3

DETAILS

Sigma Aldrich - 732915

Packaging
250 mg in glass bottle