6-fluoro-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 97003
• Molecular Formular: C9H7FO2
• Molecular Mass: 166.1490832
• Monoisotopic Mass: 166.04300768
• SMILES: O1CCC(=O)c2c1ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)C(=O)CCO2
• InChI: InChI=1S/C9H7FO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
• InChIKey: SWBBIJZMIGAZHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-fluoro-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 6-fluoro-3,4-dihydro-2H-1-benzopyran-4-one; 6-Fluorochroman-4-one; 6-Fluoro-4-chromanone; 2,3-Dihydro-6-fluoro-4H-chromen-4-one; 2,3-Dihydro-6-fluoro-4H-1-benzopyran-4-one; 6-Fluoro-4-oxochroman; 6-Fluorochroman-4-one 98%; 6-Fluorochroman-4-one; 6-FLUORO-4-CHROMANONE; 6-氟苯并二氢吡喃-4-酮; 6-氟-4-二氢色原酮

Database IDs

• CAS Number: 66892-34-0
• EC Number: 266-511-8
• MDL Number: MFCD00038654
• Beilstein Number: 4245390
• PubChem SID: 24862473; 162083633
• PubChem CID: 2733262

CALCULATED PROPERTIES

• Acid pKa: 14.1516285
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4542657
• LogD (pH = 7.4): 1.4542657
• Log P: 1.4542657
• Molar Refractivity: 41.2807 cm^3
• Polarizability: 15.572339 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-115°C; 114-115°C; 114-116 °C(lit.); 115 - 117°C
• Hydrophobicity(logP): 1.902

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: 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C9H7FO2

DETAILS

Sigma Aldrich - 364991

Packaging
1, 5 g in glass bottle