2-(chloromethyl)pyrimidine

• ChemBase ID: 63217
• Molecular Formular: C5H5ClN2
• Molecular Mass: 128.5596
• Monoisotopic Mass: 128.01412585
• SMILES: c1(ncccn1)CCl
• Canonical SMILES: ClCc1ncccn1
• InChI: InChI=1S/C5H5ClN2/c6-4-5-7-2-1-3-8-5/h1-3H,4H2
• InChIKey: MSFVEEFXECBJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)pyrimidine
• IUPAC Traditional name: 2-(chloromethyl)pyrimidine
• Synonyms: 2-(Chloromethyl)pyrimidine

Database IDs

• CAS Number: 54198-88-8
• MDL Number: MFCD06796203
• PubChem SID: 162028956
• PubChem CID: 12877371

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1318979
• LogD (pH = 7.4): 1.1319033
• Log P: 1.1319033
• Molar Refractivity: 32.0999 cm^3
• Polarizability: 12.230502 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%