2-(trifluoromethyl)quinoxaline

• ChemBase ID: 44845
• Molecular Formular: C9H5F3N2
• Molecular Mass: 198.1446096
• Monoisotopic Mass: 198.04048283
• SMILES: n1c(cnc2ccccc12)C(F)(F)F
• Canonical SMILES: FC(c1cnc2c(n1)cccc2)(F)F
• InChI: InChI=1S/C9H5F3N2/c10-9(11,12)8-5-13-6-3-1-2-4-7(6)14-8/h1-5H
• InChIKey: YIQVNKFWTSLVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 148853-42-3
• MDL Number: MFCD06656411
• PubChem SID: 162049608
• PubChem CID: 10352693

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5627735
• LogD (pH = 7.4): 2.562777
• Log P: 2.5627773
• Molar Refractivity: 43.0521 cm^3
• Polarizability: 17.10714 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-65 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• German water hazard class: 1
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37/39-45
• 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%
• Empirical Formula (Hill Notation): C9H5F3N2

DETAILS

Sigma Aldrich - 729981

Packaging
500 mg in glass bottle