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

• ChemBase ID: 36715
• Molecular Formular: C10H5FO3
• Molecular Mass: 192.1433032
• Monoisotopic Mass: 192.02227224
• SMILES: c1(ccc2c(c1)c(=O)c(co2)C=O)F
• Canonical SMILES: O=Cc1coc2c(c1=O)cc(cc2)F
• InChI: InChI=1S/C10H5FO3/c11-7-1-2-9-8(3-7)10(13)6(4-12)5-14-9/h1-5H
• InChIKey: VHRMOTNEBIKURN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6-fluoro-4-oxochromene-3-carbaldehyde
• Synonyms: 6-Fluoro-3-formylchromone; 6-Fluorochromone-3-carboxaldehyde; 6-Fluorochromone-3-carboxaldehyde; 6-Fluoro-3-formylchromone; 6-Fluoro-4-oxo-4H-chromene-3-carbaldehyde; 6-氟苯并吡喃酮-3-甲醛; 6-氟-3-甲酰色酮; 6-氟色酮-3-甲醛

Database IDs

• CAS Number: 69155-76-6
• MDL Number: MFCD00139060
• PubChem SID: 161000022; 24878697
• PubChem CID: 688893

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: 17.286133 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-160 °C(lit.); 155-160°C; 155-160°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... PTPN1(5770)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H5FO3

DETAILS

Sigma Aldrich - 543624

Packaging
1 g in glass bottle