6-fluoro-4-oxo-4H-chromene-2-carboxylic acid

• ChemBase ID: 94306
• Molecular Formular: C10H5FO4
• Molecular Mass: 208.1427032
• Monoisotopic Mass: 208.01718686
• SMILES: o1c2ccc(cc2c(=O)cc1C(=O)O)F
• Canonical SMILES: Fc1ccc2c(c1)c(=O)cc(o2)C(=O)O
• InChI: InChI=1S/C10H5FO4/c11-5-1-2-8-6(3-5)7(12)4-9(15-8)10(13)14/h1-4H,(H,13,14)
• InChIKey: JZJYDFADRMBXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-oxo-4H-chromene-2-carboxylic acid
• IUPAC Traditional name: 6-fluoro-4-oxochromene-2-carboxylic acid
• Synonyms: 6-Fluorochromone-2-carboxylic acid; 6-Fluoro-4-oxo-4H-chromene-2-carboxylic acid 98%; 6-Fluoro-4-oxo-4H-chromene-2-carboxylic acid; 6-氟-4-氧代-4氢-1-苯并吡喃-2-羧酸; 6-氟色酮-2-羧酸

Database IDs

• CAS Number: 99199-59-4
• MDL Number: MFCD03070543
• PubChem SID: 162080960; 24878709
• PubChem CID: 4096046

CALCULATED PROPERTIES

• Acid pKa: 1.9928027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8070885
• LogD (pH = 7.4): -2.0846734
• Log P: 1.439809
• Molar Refractivity: 48.8098 cm^3
• Polarizability: 17.817488 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257-259 °C(lit.); 257-259°C; 257-259°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H5FO4

DETAILS

Sigma Aldrich - 543764

Packaging
1 g in glass bottle