2-(trifluoromethyl)quinoline

• ChemBase ID: 51058
• Molecular Formular: C10H6F3N
• Molecular Mass: 197.1565496
• Monoisotopic Mass: 197.04523386
• SMILES: n1c(ccc2ccccc12)C(F)(F)F
• Canonical SMILES: FC(c1ccc2c(n1)cccc2)(F)F
• InChI: InChI=1S/C10H6F3N/c11-10(12,13)9-6-5-7-3-1-2-4-8(7)14-9/h1-6H
• InChIKey: YZSRICFIQLVSMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 2-(trifluoromethyl)quinoline
• Synonyms: 2-(Trifluoromethyl)quinoline; 2-(Trifluoromethyl)quinoline

Database IDs

• CAS Number: 347-42-2
• MDL Number: MFCD01862002
• PubChem SID: 162055821
• PubChem CID: 2777805

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3945894
• LogD (pH = 7.4): 3.3945992
• Log P: 3.3945992
• Molar Refractivity: 45.581 cm^3
• Polarizability: 17.921757 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H6F3N

DETAILS

Sigma Aldrich - 730467

Packaging
250 mg in glass bottle