6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 141592
• Molecular Formular: C10H7F3O
• Molecular Mass: 200.1571896
• Monoisotopic Mass: 200.0448995
• SMILES: c1cc2c(cc1C(F)(F)F)C(=O)CC2
• Canonical SMILES: O=C1CCc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C10H7F3O/c11-10(12,13)7-3-1-6-2-4-9(14)8(6)5-7/h1,3,5H,2,4H2
• InChIKey: IGDFHUWAXWFKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-(trifluoromethyl)-2,3-dihydroinden-1-one
• Synonyms: 6-(Trifluoromethyl)-2,3-dihydro-1-indenone; 6-(Trifluoromethyl)-1-indanone; 6-(TRIFLUOROMETHYL)-1-INDANONE; 6-(三氟甲基)-2,3-二氢-1-茚酮; 6-(三氟甲基)-1-茚酮

Database IDs

• CAS Number: 68755-37-3
• MDL Number: MFCD07772123
• PubChem SID: 162235826
• PubChem CID: 22754128

CALCULATED PROPERTIES

• Acid pKa: 16.040514
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7144046
• LogD (pH = 7.4): 2.7144046
• Log P: 2.7144046
• Molar Refractivity: 45.6994 cm^3
• Polarizability: 16.351671 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-78 °C/0.2 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.321 g/mL at 25 °C
• Refractive Index: n20/D 1.496

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H334
• GHS Precautionary statements: P261-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H7F3O

DETAILS

Sigma Aldrich - 681652

Packaging
1 g in glass bottle