4-(benzyloxy)-2-chloropyrimidine

• ChemBase ID: 244453
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1c(nccc1OCc1ccccc1)Cl
• Canonical SMILES: Clc1nccc(n1)OCc1ccccc1
• InChI: InChI=1S/C11H9ClN2O/c12-11-13-7-6-10(14-11)15-8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: SNCGVIVLUWJDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-2-chloropyrimidine
• IUPAC Traditional name: 4-(benzyloxy)-2-chloropyrimidine
• Synonyms: 4-Benzyloxy-2-chloropyrimidine; 4-(benzyloxy)-2-chloropyrimidine; 4-苄氧基-2-氯嘧啶

Database IDs

• CAS Number: 108381-28-8
• MDL Number: MFCD06798233
• PubChem SID: 164300363
• PubChem CID: 15133237

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1195426
• LogD (pH = 7.4): 3.1195452
• Log P: 3.1195452
• Molar Refractivity: 59.6102 cm^3
• Polarizability: 22.653517 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.732

Safety Information

• 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%