2-(chloromethyl)-1,3,5-triazine

• ChemBase ID: 801908
• Molecular Formular: C4H4ClN3
• Molecular Mass: 129.54766
• Monoisotopic Mass: 129.00937482
• SMILES: n1c(ncnc1)CCl
• Canonical SMILES: ClCc1ncncn1
• InChI: InChI=1S/C4H4ClN3/c5-1-4-7-2-6-3-8-4/h2-3H,1H2
• InChIKey: IXOJGFDRZRKILF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1,3,5-triazine
• IUPAC Traditional name: 2-(chloromethyl)-1,3,5-triazine
• Synonyms: 2-(CHLOROMETHYL)-1,3,5-TRIAZINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.80575013
• LogD (pH = 7.4): 0.80575013
• Log P: 0.80575013
• Molar Refractivity: 31.8992 cm^3
• Polarizability: 11.410064 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%