6-chloro-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 101031
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C8H5ClN2O2/c9-4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,(H,10,12)(H,11,13)
• InChIKey: RNOLFZACEWWIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-chloro-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-chloro-1,2,3,4-tetrahydroquinoxaline-2,3-dione; 6-Chloro-2,3-dihydroxyquinoxaline; 6-Chloro-2,3-dioxo-1,4-tetrahydroquinoxaline; 6-Chloro-1,4-dihydro-2,3-quinoxalinedione; 6-氯-1,4-二氢-2,3-喹喔啉二酮

Database IDs

• CAS Number: 6639-79-8; 169-14-2
• MDL Number: MFCD00140720
• Beilstein Number: 168142
• PubChem SID: 162087012
• PubChem CID: 81143

CALCULATED PROPERTIES

• Acid pKa: 10.142313
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2356417
• LogD (pH = 7.4): 1.2349049
• Log P: 1.2356511
• Molar Refractivity: 49.74 cm^3
• Polarizability: 17.651934 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%