4-fluoro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 94425
• Molecular Formular: C9H7FO
• Molecular Mass: 150.1496832
• Monoisotopic Mass: 150.04809306
• SMILES: Fc1cccc2c1CCC2=O
• Canonical SMILES: O=C1CCc2c1cccc2F
• InChI: InChI=1S/C9H7FO/c10-8-3-1-2-7-6(8)4-5-9(7)11/h1-3H,4-5H2
• InChIKey: HOMSJDBZHCPYHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-fluoro-2,3-dihydroinden-1-one
• Synonyms: 4-fluoro-2,3-dihydro-1H-inden-1-one; 2,3-Dihydro-4-fluoro-1H-inden-1-one; 2,3-Dihydro-4-fluoro-1-oxo-1H-indene; 4-Fluoroindan-1-one 98%; 4-Fluoro-2,3-dihydro-1-indenone; 4-Fluoro-1-indanone; 4-FLUORO-1-INDANONE; 4-氟-1-二氢-2-茚酮; 4-氟-1-茚酮

Database IDs

• CAS Number: 699-99-0
• MDL Number: MFCD00797829
• PubChem SID: 162081079; 24885646
• PubChem CID: 12174986

CALCULATED PROPERTIES

• Acid pKa: 15.314249
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.979258
• LogD (pH = 7.4): 1.979258
• Log P: 1.979258
• Molar Refractivity: 39.9421 cm^3
• Polarizability: 14.845597 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C; 72-76 °C; 72-76°C; 79-80°C
• Hydrophobicity(logP): 1.935

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H7FO

DETAILS

Sigma Aldrich - 681636

Packaging
1, 5 g in glass bottle