5-chloro-6-(trifluoromethyl)-1H-indole

• ChemBase ID: 44022
• Molecular Formular: C9H5ClF3N
• Molecular Mass: 219.5909096
• Monoisotopic Mass: 219.00626151
• SMILES: c1(C(F)(F)F)cc2c(cc1Cl)cc[nH]2
• Canonical SMILES: Clc1cc2cc[nH]c2cc1C(F)(F)F
• InChI: InChI=1S/C9H5ClF3N/c10-7-3-5-1-2-14-8(5)4-6(7)9(11,12)13/h1-4,14H
• InChIKey: VLLFFZSKKBGBRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(trifluoromethyl)-1H-indole
• IUPAC Traditional name: 5-chloro-6-(trifluoromethyl)-1H-indole
• Synonyms: 5-Chloro-6-(trifluoromethyl)-1H-indole

Database IDs

• MDL Number: MFCD03094972
• PubChem SID: 162048785
• PubChem CID: 10632688

CALCULATED PROPERTIES

• Acid pKa: 16.074621
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.553901
• LogD (pH = 7.4): 3.553901
• Log P: 3.553901
• Molar Refractivity: 47.923 cm^3
• Polarizability: 18.504717 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77 °C; 75-77°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%