4-chloro-6-phenoxypyrimidine

• ChemBase ID: 67046
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: c1nc(cc(n1)Cl)Oc1ccccc1
• Canonical SMILES: Clc1ncnc(c1)Oc1ccccc1
• InChI: InChI=1S/C10H7ClN2O/c11-9-6-10(13-7-12-9)14-8-4-2-1-3-5-8/h1-7H
• InChIKey: KHGWFZBIISKKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-phenoxypyrimidine
• IUPAC Traditional name: 4-chloro-6-phenoxypyrimidine
• Synonyms: 4-Phenoxy-6-chloropyrimidine

Database IDs

• CAS Number: 124041-00-5
• MDL Number: MFCD09999208
• PubChem SID: 162032782
• PubChem CID: 11593677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.968701
• LogD (pH = 7.4): 2.968702
• Log P: 2.968702
• Molar Refractivity: 55.1427 cm^3
• Polarizability: 20.816063 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%