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

• ChemBase ID: 7025
• Molecular Formular: C9H7FO
• Molecular Mass: 150.1496832
• Monoisotopic Mass: 150.04809306
• SMILES: c12c(ccc(c1)F)C(=O)CC2
• Canonical SMILES: Fc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C9H7FO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
• InChIKey: WVPPBVAMKNQXJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5-fluoro-2,3-dihydroinden-1-one
• Synonyms: 5-fluoro-2,3-dihydro-1H-inden-1-one; 5-Fluoro-1-indanone; 5-Fluoro-1-indanone; 2,3-Dihydro-5-fluoro-1H-inden-1-one; 5-Fluoroindan-1-one; 5-氟-1-茚酮

Database IDs

• CAS Number: 700-84-5
• MDL Number: MFCD00041031
• Beilstein Number: 1617799
• PubChem SID: 24851156; 160970332
• PubChem CID: 136537

CALCULATED PROPERTIES

• Acid pKa: 16.041061
• 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: 14.845004 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-30°C; 37-40°C; 37-40°C; 38-40 °C(lit.)
• Boiling Point: 113-114 °C(lit.); 92-93°C/3mm; 93°C/3mm
• Flash Point: 109°C; 109°C(228°F); 113 °C; 235.4 °F
• Density: 1.216 g/mL at 25 °C(lit.)
• Hydrophobicity(logP): 1.935

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%; 99%
• Empirical Formula (Hill Notation): C9H7FO

DETAILS

Sigma Aldrich - 185663

Packaging
1, 5 g in glass bottle