2,4-dichloro-5-(chloromethyl)pyrimidine

• ChemBase ID: 45045
• Molecular Formular: C5H3Cl3N2
• Molecular Mass: 197.44972
• Monoisotopic Mass: 195.93618115
• SMILES: n1c(c(cnc1Cl)CCl)Cl
• Canonical SMILES: ClCc1cnc(nc1Cl)Cl
• InChI: InChI=1S/C5H3Cl3N2/c6-1-3-2-9-5(8)10-4(3)7/h2H,1H2
• InChIKey: VLOODHWTRPYFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-(chloromethyl)pyrimidine
• IUPAC Traditional name: 2,4-dichloro-5-(chloromethyl)pyrimidine
• Synonyms: 2,4-Dichloro-5-(chloromethyl)pyrimidine; 2,4-Dichloro-5-(chloromethyl)pyrimidine

Database IDs

• CAS Number: 7627-38-5
• MDL Number: MFCD10697639
• PubChem SID: 162049808
• PubChem CID: 13568279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3697498
• LogD (pH = 7.4): 2.3697498
• Log P: 2.3697498
• Molar Refractivity: 43.9539 cm^3
• Polarizability: 16.335905 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 64 °C; 63-64°C; 63-65°C
• Hydrophobicity(logP): 1.728

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT, AVOID SKIN CONTACT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%