4-(benzyloxy)-5-bromo-2-chloropyrimidine

• ChemBase ID: 71255
• Molecular Formular: C11H8BrClN2O
• Molecular Mass: 299.55102
• Monoisotopic Mass: 297.95085257
• SMILES: n1c(c(cnc1Cl)Br)OCc1ccccc1
• Canonical SMILES: Clc1ncc(c(n1)OCc1ccccc1)Br
• InChI: InChI=1S/C11H8BrClN2O/c12-9-6-14-11(13)15-10(9)16-7-8-4-2-1-3-5-8/h1-6H,7H2
• InChIKey: PFOACTPILUWRCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-5-bromo-2-chloropyrimidine
• IUPAC Traditional name: 4-(benzyloxy)-5-bromo-2-chloropyrimidine
• Synonyms: 4-(Benzyloxy)-5-bromo-2-chloropyrimidine; 4-Benzyloxy-5-bromo-2-chloropyrimidine; 4-苄氧基-5-溴-2-氯嘧啶

Database IDs

• CAS Number: 205672-19-1
• MDL Number: MFCD06798237
• PubChem SID: 162036845
• PubChem CID: 10732937

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8882976
• LogD (pH = 7.4): 3.8882978
• Log P: 3.8882978
• Molar Refractivity: 67.233 cm^3
• Polarizability: 25.536558 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: 否

Product Information

• Purity: 97%