3-(trifluoromethyl)-1H-indene

• ChemBase ID: 29903
• Molecular Formular: C10H7F3
• Molecular Mass: 184.1577896
• Monoisotopic Mass: 184.04998488
• SMILES: C1C=C(c2ccccc12)C(F)(F)F
• Canonical SMILES: FC(C1=CCc2c1cccc2)(F)F
• InChI: InChI=1S/C10H7F3/c11-10(12,13)9-6-5-7-3-1-2-4-8(7)9/h1-4,6H,5H2
• InChIKey: PCPRMODISMAALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-1H-indene
• IUPAC Traditional name: 1-(trifluoromethyl)-3H-indene
• Synonyms: 3-(Trifluoromethyl)-1H-indene

Database IDs

• MDL Number: MFCD11226532
• PubChem SID: 160993210
• PubChem CID: 14957596

CALCULATED PROPERTIES

• Acid pKa: 18.381279
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3655314
• LogD (pH = 7.4): 3.3655314
• Log P: 3.3655314
• Molar Refractivity: 45.2703 cm^3
• Polarizability: 16.00791 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: 95%