2,4-dichloropyrimidine-5-carbaldehyde

• ChemBase ID: 288632
• Molecular Formular: C5H2Cl2N2O
• Molecular Mass: 176.98818
• Monoisotopic Mass: 175.95441805
• SMILES: Clc1nc(Cl)c(C=O)cn1
• Canonical SMILES: O=Cc1cnc(nc1Cl)Cl
• InChI: InChI=1S/C5H2Cl2N2O/c6-4-3(2-10)1-8-5(7)9-4/h1-2H
• InChIKey: MTIXQNKVUJSOQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2,4-dichloropyrimidine-5-carbaldehyde
• Synonyms: 2,4-Dichloropyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 5305-40-8,871254-61-4; 871254-61-4
• MDL Number: MFCD11112096
• PubChem SID: 180674163
• PubChem CID: 18983168

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.49501
• LogD (pH = 7.4): 1.49501
• Log P: 1.49501
• Molar Refractivity: 40.671 cm^3
• Polarizability: 14.581485 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%