5-(chloromethyl)pyrimidine

• ChemBase ID: 63212
• Molecular Formular: C5H5ClN2
• Molecular Mass: 128.5596
• Monoisotopic Mass: 128.01412585
• SMILES: n1cncc(c1)CCl
• Canonical SMILES: ClCc1cncnc1
• InChI: InChI=1S/C5H5ClN2/c6-1-5-2-7-4-8-3-5/h2-4H,1H2
• InChIKey: JTDIIDXRVCNTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)pyrimidine
• IUPAC Traditional name: 5-(chloromethyl)pyrimidine
• Synonyms: 5-(Chloromethyl)pyrimidine

Database IDs

• CAS Number: 101346-02-5
• MDL Number: MFCD10697061
• PubChem SID: 162028951
• PubChem CID: 14720296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6369528
• LogD (pH = 7.4): 0.63697726
• Log P: 0.63697755
• Molar Refractivity: 32.5892 cm^3
• Polarizability: 12.228002 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%; 98%