(2,4-dichloropyrimidin-5-yl)methanol

• ChemBase ID: 299220
• Molecular Formular: C5H4Cl2N2O
• Molecular Mass: 179.00406
• Monoisotopic Mass: 177.97006812
• SMILES: c1c(c(nc(n1)Cl)Cl)CO
• Canonical SMILES: OCc1cnc(nc1Cl)Cl
• InChI: InChI=1S/C5H4Cl2N2O/c6-4-3(2-10)1-8-5(7)9-4/h1,10H,2H2
• InChIKey: YFWAJBZGZRKMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dichloropyrimidin-5-yl)methanol
• IUPAC Traditional name: (2,4-dichloropyrimidin-5-yl)methanol
• Synonyms: 2,4-Dichloro-5-methoxypyrimidine

Database IDs

• CAS Number: 19646-07-2
• MDL Number: MFCD02685670
• PubChem SID: 180684751
• PubChem CID: 71301505

CALCULATED PROPERTIES

• Acid pKa: 14.059399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0151578
• LogD (pH = 7.4): 1.0151578
• Log P: 1.0151579
• Molar Refractivity: 40.9029 cm^3
• Polarizability: 15.109766 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-70°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39-60
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H315-H335-H318
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%