6-(trifluoromethyl)-1H-indole

• ChemBase ID: 9266
• Molecular Formular: C9H6F3N
• Molecular Mass: 185.1458496
• Monoisotopic Mass: 185.04523386
• SMILES: c1c(cc2[nH]ccc2c1)C(F)(F)F
• Canonical SMILES: FC(c1ccc2c(c1)[nH]cc2)(F)F
• InChI: InChI=1S/C9H6F3N/c10-9(11,12)7-2-1-6-3-4-13-8(6)5-7/h1-5,13H
• InChIKey: BPYBYPREOVLFED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1H-indole
• IUPAC Traditional name: 6-(trifluoromethyl)-1H-indole
• Synonyms: 6-(Trifluoromethyl)indole; 6-(Trifluoromethyl)indole; 6-(Trifluoromethyl)-1H-indole; 6-三氟甲基吲哚

Database IDs

• CAS Number: 13544-43-9
• EC Number: 000-000-0
• MDL Number: MFCD00272316
• Beilstein Number: 1242785
• PubChem SID: 160972573
• PubChem CID: 2777523

CALCULATED PROPERTIES

• Acid pKa: 16.123491
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9498563
• LogD (pH = 7.4): 2.9498563
• Log P: 2.9498563
• Molar Refractivity: 43.1182 cm^3
• Polarizability: 16.525087 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-105°C; 101-105°C

Safety Information

• Storage Warning: Irritant; IRRITANT, KEEP COLD
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%