1-(4-nitrophenoxy)phthalazine

• ChemBase ID: 247957
• Molecular Formular: C14H9N3O3
• Molecular Mass: 267.23956
• Monoisotopic Mass: 267.06439116
• SMILES: [N+](=O)(c1ccc(Oc2nncc3c2cccc3)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Oc1nncc2c1cccc2
• InChI: InChI=1S/C14H9N3O3/c18-17(19)11-5-7-12(8-6-11)20-14-13-4-2-1-3-10(13)9-15-16-14/h1-9H
• InChIKey: BFRSHGKXRVBJNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenoxy)phthalazine
• IUPAC Traditional name: 1-(4-nitrophenoxy)phthalazine
• Synonyms: 1-(4-nitrophenoxy)phthalazine

Database IDs

• PubChem SID: 164303867
• PubChem CID: 44725870

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.799966
• LogD (pH = 7.4): 2.8000085
• Log P: 2.800009
• Molar Refractivity: 74.0936 cm^3
• Polarizability: 28.238882 Å^3
• Polar Surface Area: 80.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.433

Product Information

• Purity: 95%