2-chloro-5-iodopyrimidine

• ChemBase ID: 66702
• Molecular Formular: C4H2ClIN2
• Molecular Mass: 240.42955
• Monoisotopic Mass: 239.89512375
• SMILES: c1(ncc(cn1)I)Cl
• Canonical SMILES: Ic1cnc(nc1)Cl
• InChI: InChI=1S/C4H2ClIN2/c5-4-7-1-3(6)2-8-4/h1-2H
• InChIKey: WSZRCNZXKKTLQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-iodopyrimidine
• IUPAC Traditional name: 2-chloro-5-iodopyrimidine
• Synonyms: 2-Chloro-5-iodopyrimidine

Database IDs

• CAS Number: 32779-38-7
• MDL Number: MFCD06200210
• PubChem SID: 162032439
• PubChem CID: 1714223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8872303
• LogD (pH = 7.4): 1.8872303
• Log P: 1.8872303
• Molar Refractivity: 41.5834 cm^3
• Polarizability: 16.022717 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.576

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%