2-(chloromethyl)pyrimidine hydrochloride

• ChemBase ID: 68031
• Molecular Formular: C5H6Cl2N2
• Molecular Mass: 165.02054
• Monoisotopic Mass: 163.99080356
• SMILES: c1(ncccn1)CCl.Cl
• Canonical SMILES: ClCc1ncccn1.Cl
• InChI: InChI=1S/C5H5ClN2.ClH/c6-4-5-7-2-1-3-8-5;/h1-3H,4H2;1H
• InChIKey: XLGVMJXAZRCTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 936643-80-0
• MDL Number: MFCD09834372
• PubChem SID: 162033763
• PubChem CID: 20025606

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+%