1-chloro-4-(4-fluorophenyl)phthalazine

• ChemBase ID: 234356
• Molecular Formular: C14H8ClFN2
• Molecular Mass: 258.6781232
• Monoisotopic Mass: 258.03600417
• SMILES: n1c(c2c(c(n1)Cl)cccc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnc(c2c1cccc2)Cl
• InChI: InChI=1S/C14H8ClFN2/c15-14-12-4-2-1-3-11(12)13(17-18-14)9-5-7-10(16)8-6-9/h1-8H
• InChIKey: LIFADULWFCVAQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06253841
• PubChem SID: 164290266
• PubChem CID: 2115239

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7652667
• LogD (pH = 7.4): 3.7652795
• Log P: 3.7652798
• Molar Refractivity: 71.0613 cm^3
• Polarizability: 28.614096 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 3.548

Product Information

• Purity: 95%