5,7-difluoro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 140593
• Molecular Formular: C9H6F2O
• Molecular Mass: 168.1401464
• Monoisotopic Mass: 168.03867125
• SMILES: c1c(cc(c2c1CCC2=O)F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)CCC2=O
• InChI: InChI=1S/C9H6F2O/c10-6-3-5-1-2-8(12)9(5)7(11)4-6/h3-4H,1-2H2
• InChIKey: XWZGNWCKXLECBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-difluoro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5,7-difluoro-2,3-dihydroinden-1-one
• Synonyms: 5,7-Difluoro-2,3-dihydroinden-1-one; 5,7-Difluoro-1-indanone; 5,7-DIFLUORO-1-INDANONE; 5,7-二氟-2,3-二氢茚-1-酮; 5,7-二氟-1-茚酮; 5,7-二氟-1-印酮

Database IDs

• CAS Number: 84315-25-3
• MDL Number: MFCD09908161
• PubChem SID: 162234836
• PubChem CID: 11789595

CALCULATED PROPERTIES

• Acid pKa: 15.085828
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.12196
• LogD (pH = 7.4): 2.12196
• Log P: 2.12196
• Molar Refractivity: 40.1585 cm^3
• Polarizability: 14.622871 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-84 °C; 81°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-52/53; 22-36/37/38-52/53
• Safety Statements: 26-36/37-60-61; 26-36/37-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335-H402-H412; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C9H6F2O

DETAILS

Sigma Aldrich - 692093

Packaging
1 g in glass bottle