2,6-dichloropyrimidine-4-carbonyl chloride

• ChemBase ID: 61809
• Molecular Formular: C5HCl3N2O
• Molecular Mass: 211.43324
• Monoisotopic Mass: 209.9154457
• SMILES: C(=O)(c1nc(nc(c1)Cl)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)nc(c1)C(=O)Cl
• InChI: InChI=1S/C5HCl3N2O/c6-3-1-2(4(7)11)9-5(8)10-3/h1H
• InChIKey: NUYJCMGJLNVOML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloropyrimidine-4-carbonyl chloride
• IUPAC Traditional name: 2,6-dichloropyrimidine-4-carbonyl chloride
• Synonyms: 2,6-Dichloropyrimidine-4-carbonyl chloride

Database IDs

• CAS Number: 26830-94-4
• MDL Number: MFCD08444236
• PubChem SID: 162027548
• PubChem CID: 11031133

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3592706
• LogD (pH = 7.4): 2.3592706
• Log P: 2.3592706
• Molar Refractivity: 44.8297 cm^3
• Polarizability: 16.550055 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.59

Safety Information

• Storage Warning: IRRITANT, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%