4,5-dichloropyrimidine

• ChemBase ID: 67492
• Molecular Formular: C4H2Cl2N2
• Molecular Mass: 148.97808
• Monoisotopic Mass: 147.95950343
• SMILES: c1nc(c(cn1)Cl)Cl
• Canonical SMILES: Clc1ncncc1Cl
• InChI: InChI=1S/C4H2Cl2N2/c5-3-1-7-2-8-4(3)6/h1-2H
• InChIKey: NHTURKUJYDHMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloropyrimidine
• IUPAC Traditional name: 4,5-dichloropyrimidine
• Synonyms: 4,5-Dichloropyrimidine

Database IDs

• CAS Number: 6554-61-6
• MDL Number: MFCD09743880
• PubChem SID: 162033227
• PubChem CID: 11550037

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4779948
• LogD (pH = 7.4): 1.478002
• Log P: 1.478002
• Molar Refractivity: 33.3932 cm^3
• Polarizability: 12.532452 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%