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

• ChemBase ID: 10412
• Molecular Formular: C9H7FO
• Molecular Mass: 150.1496832
• Monoisotopic Mass: 150.04809306
• SMILES: c1(ccc2c(c1)C(=O)CC2)F
• Canonical SMILES: Fc1ccc2c(c1)C(=O)CC2
• InChI: InChI=1S/C9H7FO/c10-7-3-1-6-2-4-9(11)8(6)5-7/h1,3,5H,2,4H2
• InChIKey: LVUUCFIQQHEFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-fluoro-2,3-dihydroinden-1-one
• Synonyms: 6-Fluoro-1-indanone; 6-fluoro-2,3-dihydro-1H-inden-1-one; 6-Fluoro-1-indanone; 6-氟-1-茚酮

Database IDs

• CAS Number: 1481-32-9
• EC Number: 000-000-0
• MDL Number: MFCD01318147
• Beilstein Number: 1448695
• PubChem SID: 24884187; 160973719
• PubChem CID: 1519464

CALCULATED PROPERTIES

• Acid pKa: 16.002378
• 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: 14.845692 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-55°C; 56-59°C; 56-60 °C; 57 - 59°C
• Boiling Point: 60°C/0.5mm; 60°C/0.5mm
• Hydrophobicity(logP): 1.935

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C9H7FO

DETAILS

Sigma Aldrich - 663123

Packaging
1, 5 g in glass bottle