6,7-dichloro-3-(trifluoromethyl)-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 99862
• Molecular Formular: C9H3Cl2F3N2O
• Molecular Mass: 283.0341296
• Monoisotopic Mass: 281.95745275
• SMILES: n1c(c(=O)[nH]c2cc(c(cc12)Cl)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc2[nH]c(=O)c(nc2cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H3Cl2F3N2O/c10-3-1-5-6(2-4(3)11)16-8(17)7(15-5)9(12,13)14/h1-2H,(H,16,17)
• InChIKey: LKTKENZRCHBOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dichloro-3-(trifluoromethyl)-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 6,7-dichloro-3-(trifluoromethyl)-1H-quinoxalin-2-one
• Synonyms: 6,7-Dichloro-3-(trifluoromethyl)quinoxalin-2(1H)-one; 6,7-Dichloro-1,2-dihydro-2-oxo-3-(trifluoromethyl)quinoxaline 98%

Database IDs

• MDL Number: MFCD09801051
• PubChem SID: 162086109
• PubChem CID: 2767832

CALCULATED PROPERTIES

• Acid pKa: 10.8492565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5693715
• LogD (pH = 7.4): 3.5692265
• Log P: 3.5693734
• Molar Refractivity: 59.5744 cm^3
• Polarizability: 20.556202 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant