2-(chloromethyl)quinoxaline

• ChemBase ID: 269561
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: n1c2c(ncc1CCl)cccc2
• Canonical SMILES: ClCc1cnc2c(n1)cccc2
• InChI: InChI=1S/C9H7ClN2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,6H,5H2
• InChIKey: AAUVNJJBLOZTAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)quinoxaline
• IUPAC Traditional name: 2-(chloromethyl)quinoxaline
• Synonyms: 2-(chloromethyl)quinoxaline

Database IDs

• MDL Number: MFCD13196345
• PubChem SID: 164325471
• PubChem CID: 13742924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9677637
• LogD (pH = 7.4): 1.967792
• Log P: 1.9677924
• Molar Refractivity: 46.7951 cm^3
• Polarizability: 19.712465 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 1.844

Product Information

• Purity: 95%