6-fluoro-4H-chromen-4-one

• ChemBase ID: 93526
• Molecular Formular: C9H5FO2
• Molecular Mass: 164.1332032
• Monoisotopic Mass: 164.02735762
• SMILES: o1c2ccc(cc2c(=O)cc1)F
• Canonical SMILES: Fc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C9H5FO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H
• InChIKey: WHIGSYZUTMYUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4H-chromen-4-one
• IUPAC Traditional name: 6-fluorochromen-4-one
• Synonyms: 6-Fluorochromone; 6-Fluoro-4H-chromen-4-one; 6-Fluorochromone; 6-氟色酮

Database IDs

• CAS Number: 105300-38-7
• MDL Number: MFCD03094002
• PubChem SID: 162080211; 24878700
• PubChem CID: 688892

CALCULATED PROPERTIES

• Acid pKa: 15.237018
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8121825
• LogD (pH = 7.4): 1.8121825
• Log P: 1.8121825
• Molar Refractivity: 41.5045 cm^3
• Polarizability: 15.3192 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-169 °C(lit.); 166-169°C; 166-169°C

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H5FO2

DETAILS

Sigma Aldrich - 543659

Packaging
1, 5 g in glass bottle