4-(benzyloxy)-6-chloropyrimidine

• ChemBase ID: 71257
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1c(cc(nc1)Cl)OCc1ccccc1
• Canonical SMILES: Clc1ncnc(c1)OCc1ccccc1
• InChI: InChI=1S/C11H9ClN2O/c12-10-6-11(14-8-13-10)15-7-9-4-2-1-3-5-9/h1-6,8H,7H2
• InChIKey: KXDXFVQZZGSEBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-6-chloropyrimidine
• IUPAC Traditional name: 4-(benzyloxy)-6-chloropyrimidine
• Synonyms: 4-(Benzyloxy)-6-chloropyrimidine; 4-Benzyloxy-6-chloropyrimidine; 4-苄氧基-6-氯嘧啶

Database IDs

• CAS Number: 405930-65-6
• MDL Number: MFCD06798234
• PubChem SID: 162036847
• PubChem CID: 22599871

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0352101
• LogD (pH = 7.4): 3.0352166
• Log P: 3.0352168
• Molar Refractivity: 59.9777 cm^3
• Polarizability: 22.59239 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%