6-fluoro-4-oxo-4H-chromene-3-carboxylic acid

• ChemBase ID: 97277
• Molecular Formular: C10H5FO4
• Molecular Mass: 208.1427032
• Monoisotopic Mass: 208.01718686
• SMILES: o1c2ccc(cc2c(=O)c(c1)C(=O)O)F
• Canonical SMILES: Fc1ccc2c(c1)c(=O)c(co2)C(=O)O
• InChI: InChI=1S/C10H5FO4/c11-5-1-2-8-6(3-5)9(12)7(4-15-8)10(13)14/h1-4H,(H,13,14)
• InChIKey: VBSNAYJWUMOGOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-oxo-4H-chromene-3-carboxylic acid
• IUPAC Traditional name: 6-fluoro-4-oxochromene-3-carboxylic acid
• Synonyms: 6-Fluorochromone-3-carboxylic acid; 6-Fluorochromone-3-carboxylic acid; 6-氟色酮-3-羧酸

Database IDs

• CAS Number: 71346-17-3
• MDL Number: MFCD03424505
• PubChem SID: 162083888; 24878699
• PubChem CID: 4096045

CALCULATED PROPERTIES

• Acid pKa: 5.603768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1472888
• LogD (pH = 7.4): -0.39574096
• Log P: 1.3994256
• Molar Refractivity: 47.5788 cm^3
• Polarizability: 17.817087 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-238 °C(lit.); 234-238°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 543640

Packaging
1, 5 g in glass bottle