1-phenoxyphthalazine

• ChemBase ID: 176499
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: c1cccc2c1c(nnc2)Oc1ccccc1
• Canonical SMILES: c1ccc(cc1)Oc1nncc2c1cccc2
• InChI: InChI=1S/C14H10N2O/c1-2-7-12(8-3-1)17-14-13-9-5-4-6-11(13)10-15-16-14/h1-10H
• InChIKey: CSHSXUZQMJVDJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenoxyphthalazine
• IUPAC Traditional name: 1-phenoxyphthalazine
• Synonyms: 1-Phenoxy-phthalazine; 1-Phenoxyphthalazine

Database IDs

• CAS Number: 100537-30-2
• PubChem SID: 164232409
• PubChem CID: 613554

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8599818
• LogD (pH = 7.4): 2.8600245
• Log P: 2.860025
• Molar Refractivity: 66.7689 cm^3
• Polarizability: 26.444273 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Methanol
• Apperance: Brown Solid
• Melting Point: 107-108°C