6-fluoro-4-hydroxy-2H-chromen-2-one

• ChemBase ID: 99062
• Molecular Formular: C9H5FO3
• Molecular Mass: 180.1326032
• Monoisotopic Mass: 180.02227224
• SMILES: o1c(=O)cc(c2c1ccc(c2)F)O
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(=O)o2
• InChI: InChI=1S/C9H5FO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H
• InChIKey: JCOYNGQUPPGRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 6-fluoro-4-hydroxychromen-2-one
• Synonyms: 6-Fluoro-4-hydroxycoumarin; 6-Fluoro-4-hydroxycoumarin; 6-氟-4-羟基香豆素

Database IDs

• CAS Number: 1994-13-4
• MDL Number: MFCD03094006
• PubChem SID: 24878707; 162085359
• PubChem CID: 54691406

CALCULATED PROPERTIES

• Acid pKa: 5.1901813
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6908251
• LogD (pH = 7.4): -0.94652605
• Log P: 1.1725147
• Molar Refractivity: 43.6573 cm^3
• Polarizability: 16.079062 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-251 °C(lit.)

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: 98%
• Empirical Formula (Hill Notation): C9H5FO3

DETAILS

Sigma Aldrich - 543748

Packaging
5 g in glass bottle