2-benzyl-3-chloroquinoxaline

• ChemBase ID: 40827
• Molecular Formular: C15H11ClN2
• Molecular Mass: 254.71424
• Monoisotopic Mass: 254.06107604
• SMILES: n1c(c(nc2c1cccc2)Cc1ccccc1)Cl
• Canonical SMILES: Clc1nc2ccccc2nc1Cc1ccccc1
• InChI: InChI=1S/C15H11ClN2/c16-15-14(10-11-6-2-1-3-7-11)17-12-8-4-5-9-13(12)18-15/h1-9H,10H2
• InChIKey: WOXFHFKGZGPZBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-3-chloroquinoxaline
• IUPAC Traditional name: 2-benzyl-3-chloroquinoxaline
• Synonyms: 2-Benzyl-3-chloroquinoxaline

Database IDs

• CAS Number: 49568-78-7
• MDL Number: MFCD01191080
• PubChem SID: 162045590
• PubChem CID: 488811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0890055
• LogD (pH = 7.4): 4.0890102
• Log P: 4.0890102
• Molar Refractivity: 72.6299 cm^3
• Polarizability: 29.387526 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88 °C; 86-88°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%