2-(4-nitrophenoxy)pyrimidine

• ChemBase ID: 66630
• Molecular Formular: C10H7N3O3
• Molecular Mass: 217.18088
• Monoisotopic Mass: 217.0487411
• SMILES: c1(ncccn1)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C10H7N3O3/c14-13(15)8-2-4-9(5-3-8)16-10-11-6-1-7-12-10/h1-7H
• InChIKey: VLNVCMOMPHXWLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenoxy)pyrimidine
• IUPAC Traditional name: 2-(4-nitrophenoxy)pyrimidine
• Synonyms: 2-(4-Nitrophenoxy)pyrimidine

Database IDs

• CAS Number: 181801-29-6
• MDL Number: MFCD00847151
• PubChem SID: 162032367
• PubChem CID: 1211470

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1687915
• LogD (pH = 7.4): 2.1687927
• Log P: 2.168793
• Molar Refractivity: 55.2296 cm^3
• Polarizability: 20.789062 Å^3
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%