2,4,6-trichloropyrimidine-5-carbaldehyde

• ChemBase ID: 67449
• Molecular Formular: C5HCl3N2O
• Molecular Mass: 211.43324
• Monoisotopic Mass: 209.9154457
• SMILES: c1(nc(c(c(n1)Cl)C=O)Cl)Cl
• Canonical SMILES: O=Cc1c(Cl)nc(nc1Cl)Cl
• InChI: InChI=1S/C5HCl3N2O/c6-3-2(1-11)4(7)10-5(8)9-3/h1H
• InChIKey: KVJIRFGNHAAUNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichloropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2,4,6-trichloropyrimidine-5-carbaldehyde
• Synonyms: 2,4,6-Trichloropyrimidine-5-carbaldehyde; 5-Formyl-2,4,6-trichloropyrimidine; 2,4,6-Trichloropyrimidine-5-carboxaldehyde

Database IDs

• CAS Number: 50270-27-4
• MDL Number: MFCD02257700
• PubChem SID: 162033184
• PubChem CID: 10932746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3192317
• LogD (pH = 7.4): 2.3192317
• Log P: 2.3192317
• Molar Refractivity: 46.5371 cm^3
• Polarizability: 16.64636 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-132°C
• Flash Point: >110°C
• Hydrophobicity(logP): 1.822

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Keep Cold/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%