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

• ChemBase ID: 68620
• Molecular Formular: C9H6F3NO
• Molecular Mass: 201.1452496
• Monoisotopic Mass: 201.04014848
• SMILES: N1C(=O)Cc2ccc(cc12)C(F)(F)F
• Canonical SMILES: O=C1Cc2c(N1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H6F3NO/c10-9(11,12)6-2-1-5-3-8(14)13-7(5)4-6/h1-2,4H,3H2,(H,13,14)
• InChIKey: LZPKWQOLOCLSBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6-(trifluoromethyl)-1,3-dihydroindol-2-one
• Synonyms: 6-Trifluoromethyloxindole; 6-(Trifluoromethyl)indolin-2-one; 6-(Trifluoromethyl)oxindole 97%; 6-(trifluoromethyl)-1,3-dihydro-2H-indol-2-one

Database IDs

• CAS Number: 1735-89-3
• MDL Number: MFCD01075220
• PubChem SID: 162034350
• PubChem CID: 608487

CALCULATED PROPERTIES

• Acid pKa: 11.955517
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9498985
• LogD (pH = 7.4): 1.9498866
• Log P: 1.9498987
• Molar Refractivity: 45.5586 cm^3
• Polarizability: 15.742905 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-186°C
• Hydrophobicity(logP): 2.041

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%