(4,6-dichloropyrimidin-5-yl)methanol

• ChemBase ID: 300010
• Molecular Formular: C5H4Cl2N2O
• Molecular Mass: 179.00406
• Monoisotopic Mass: 177.97006812
• SMILES: c1nc(c(c(n1)Cl)CO)Cl
• Canonical SMILES: OCc1c(Cl)ncnc1Cl
• InChI: InChI=1S/C5H4Cl2N2O/c6-4-3(1-10)5(7)9-2-8-4/h2,10H,1H2
• InChIKey: OXXRISGDUFMBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,6-dichloropyrimidin-5-yl)methanol
• IUPAC Traditional name: (4,6-dichloropyrimidin-5-yl)methanol
• Synonyms: 4,6-Dichloro-5-methoxypyrimidine

Database IDs

• CAS Number: 5018-38-2
• EC Number: 225-699-1
• MDL Number: MFCD00087680

CALCULATED PROPERTIES

• Acid pKa: 13.766465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93082935
• LogD (pH = 7.4): 0.9308292
• Log P: 0.9308294
• Molar Refractivity: 41.2704 cm^3
• Polarizability: 15.05882 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-58°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-41
• Safety Statements: 26-36/39-60
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501

Product Information

• Purity: 97%