5-(trifluoromethyl)-1H-indole

• ChemBase ID: 22277
• Molecular Formular: C9H6F3N
• Molecular Mass: 185.1458496
• Monoisotopic Mass: 185.04523386
• SMILES: c1(ccc2c(c1)cc[nH]2)C(F)(F)F
• Canonical SMILES: FC(c1ccc2c(c1)cc[nH]2)(F)F
• InChI: InChI=1S/C9H6F3N/c10-9(11,12)7-1-2-8-6(5-7)3-4-13-8/h1-5,13H
• InChIKey: LCFDJWUYKUPBJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1H-indole
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-indole
• Synonyms: 5-(Trifluoromethyl)indole; 5-(Trifluoromethyl)-1H-indole; 5-(Trifluoromethyl)indole; 5-(三氟甲基)吲哚

Database IDs

• CAS Number: 100846-24-0
• MDL Number: MFCD03095341
• PubChem SID: 160985584
• PubChem CID: 2763075

CALCULATED PROPERTIES

• Acid pKa: 16.35216
• 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: 16.52495 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-69°C; 67-70 °C; 67-70°C; 68-71°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38; 36/37/38
• Safety Statements: 26-36/37-45; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P264-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C9H6F3N

DETAILS

Sigma Aldrich - 701068

Packaging
250 mg in glass bottle