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

• ChemBase ID: 98161
• Molecular Formular: C10H7F3O
• Molecular Mass: 200.1571896
• Monoisotopic Mass: 200.0448995
• SMILES: O=C1c2c(c(ccc2)C(F)(F)F)CC1
• Canonical SMILES: O=C1CCc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C10H7F3O/c11-10(12,13)8-3-1-2-7-6(8)4-5-9(7)14/h1-3H,4-5H2
• InChIKey: LJVBFMQEZSEGRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-(trifluoromethyl)-2,3-dihydroinden-1-one
• Synonyms: 2,3-Dihydro-4-(trifluoromethyl)-1H-inden-1-one; 2,3-Dihydro-1-oxo-4-(trifluoromethyl)-1H-indene; 4-(Trifluoromethyl)indan-1-one; 6-(Trifluoromethyl)-2,3-dihydro-1-indenone; 4-(Trifluoromethyl)-1-indanone; 4-(三氟甲基)-1-茚酮

Database IDs

• CAS Number: 68755-42-0
• MDL Number: MFCD07772121
• PubChem SID: 162084620
• PubChem CID: 21921093

CALCULATED PROPERTIES

• Acid pKa: 15.650916
• 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: 16.35168 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42 °C; 38-42°C; 38-42°C
• Boiling Point: 67-72°C/0.1mm; 67-72/0.1 mmHg; 67-72°C/0.1mm
• Flash Point: >108 °C; >108.3°C; >108°C(226°F); >226.4 °F

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 23-24-37-60; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H317; H302-H317
• GHS Precautionary statements: P261-P301+P310-P302+P352-P321-P405-P501; P280
• 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%
• Empirical Formula (Hill Notation): C10H7F3O

DETAILS

Sigma Aldrich - 681644

Packaging
1, 5 g in glass bottle