2-(benzyloxy)-5-bromopyrimidine

• ChemBase ID: 296507
• Molecular Formular: C11H9BrN2O
• Molecular Mass: 265.10596
• Monoisotopic Mass: 263.98982492
• SMILES: c1ccc(cc1)COc1ncc(cn1)Br
• Canonical SMILES: Brc1cnc(nc1)OCc1ccccc1
• InChI: InChI=1S/C11H9BrN2O/c12-10-6-13-11(14-7-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: RDGZEALFIOPSCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-bromopyrimidine
• IUPAC Traditional name: 2-(benzyloxy)-5-bromopyrimidine
• Synonyms: 2-BENZYLOXY-5-BROMOPYRIMIDINE; 2-Benzyloxy-5-bromopyrimidine; 2-苄氧基-5-溴嘧啶

Database IDs

• CAS Number: 742058-39-5
• MDL Number: MFCD07375140
• PubChem SID: 180682038
• PubChem CID: 42553055

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.064075
• LogD (pH = 7.4): 3.064076
• Log P: 3.064076
• Molar Refractivity: 61.3669 cm^3
• Polarizability: 23.453077 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103°C

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%; 98%