2-chloro-3-(trifluoromethyl)quinoxaline

• ChemBase ID: 65438
• Molecular Formular: C9H4ClF3N2
• Molecular Mass: 232.5896696
• Monoisotopic Mass: 232.00151048
• SMILES: c1(nc2c(nc1Cl)cccc2)C(F)(F)F
• Canonical SMILES: Clc1nc2ccccc2nc1C(F)(F)F
• InChI: InChI=1S/C9H4ClF3N2/c10-8-7(9(11,12)13)14-5-3-1-2-4-6(5)15-8/h1-4H
• InChIKey: DSMMAQWRRJQVTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(trifluoromethyl)quinoxaline
• IUPAC Traditional name: 2-chloro-3-(trifluoromethyl)quinoxaline
• Synonyms: 2-Chloro-3-(trifluoromethyl)quinoxaline; 2-Chloro-3-(trifluoromethyl)quinoxaline; 2-氯-3-(三氟甲基)喹喔啉

Database IDs

• CAS Number: 254732-51-9
• MDL Number: MFCD00243891
• PubChem SID: 162031177
• PubChem CID: 736421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3869991
• LogD (pH = 7.4): 3.3869991
• Log P: 3.3869991
• Molar Refractivity: 48.9182 cm^3
• Polarizability: 19.16493 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149 °C; 147-149°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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: >95%; 95+%; 96%