4-chloro-5-iodopyrimidine

• ChemBase ID: 66850
• Molecular Formular: C4H2ClIN2
• Molecular Mass: 240.42955
• Monoisotopic Mass: 239.89512375
• SMILES: c1nc(c(cn1)I)Cl
• Canonical SMILES: Ic1cncnc1Cl
• InChI: InChI=1S/C4H2ClIN2/c5-4-3(6)1-7-2-8-4/h1-2H
• InChIKey: BIWOQXBVRYUITN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-iodopyrimidine
• IUPAC Traditional name: 4-chloro-5-iodopyrimidine
• Synonyms: 4-Chloro-5-iodopyrimidine

Database IDs

• CAS Number: 63558-65-6
• MDL Number: MFCD08276157
• PubChem SID: 162032586
• PubChem CID: 11230204

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8028938
• LogD (pH = 7.4): 1.8029017
• Log P: 1.8029017
• Molar Refractivity: 41.9509 cm^3
• Polarizability: 15.985554 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.576

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%