4-(chloromethyl)pyrimidine

• ChemBase ID: 180365
• Molecular Formular: C5H5ClN2
• Molecular Mass: 128.5596
• Monoisotopic Mass: 128.01412585
• SMILES: c1nc(ccn1)CCl
• Canonical SMILES: ClCc1ccncn1
• InChI: InChI=1S/C5H5ClN2/c6-3-5-1-2-7-4-8-5/h1-2,4H,3H2
• InChIKey: AROGQTWAAJTEFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)pyrimidine
• IUPAC Traditional name: 4-(chloromethyl)pyrimidine
• Synonyms: 4-(Chloromethyl)pyrimidine

Database IDs

• CAS Number: 54198-81-1
• PubChem SID: 164236275
• PubChem CID: 13123553

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7184264
• LogD (pH = 7.4): 0.7184491
• Log P: 0.7184494
• Molar Refractivity: 32.067 cm^3
• Polarizability: 12.228997 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%