1-chloro-4-phenylphthalazine

• ChemBase ID: 77528
• Molecular Formular: C14H9ClN2
• Molecular Mass: 240.68766
• Monoisotopic Mass: 240.04542598
• SMILES: n1nc(c2c(c1c1ccccc1)cccc2)Cl
• Canonical SMILES: Clc1nnc(c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C14H9ClN2/c15-14-12-9-5-4-8-11(12)13(16-17-14)10-6-2-1-3-7-10/h1-9H
• InChIKey: WJJDLSHYLZRFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-phenylphthalazine
• IUPAC Traditional name: 1-chloro-4-phenylphthalazine
• Synonyms: 1-Chloro-4-phenylphthalazine

Database IDs

• CAS Number: 10132-01-1
• MDL Number: MFCD00524786
• PubChem SID: 162042400
• PubChem CID: 272109

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6225662
• LogD (pH = 7.4): 3.6225777
• Log P: 3.6225777
• Molar Refractivity: 70.8449 cm^3
• Polarizability: 29.057537 Å^3
• Polar Surface Area: 25.78 Å^2

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 3.402

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%