5-(benzyloxy)-2-chloropyrimidine

• ChemBase ID: 67197
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: c1(ncc(cn1)OCc1ccccc1)Cl
• Canonical SMILES: Clc1ncc(cn1)OCc1ccccc1
• InChI: InChI=1S/C11H9ClN2O/c12-11-13-6-10(7-14-11)15-8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: XOCCSJLRSSDCLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-chloropyrimidine
• IUPAC Traditional name: 5-(benzyloxy)-2-chloropyrimidine
• Synonyms: 5-(Benzyloxy)-2-chloropyrimidine

Database IDs

• CAS Number: 138274-14-3
• MDL Number: MFCD09744017
• PubChem SID: 162032933
• PubChem CID: 44558542

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5250876
• LogD (pH = 7.4): 2.5250876
• Log P: 2.5250876
• Molar Refractivity: 59.2967 cm^3
• Polarizability: 22.645779 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%