1-benzyl-4-chlorophthalazine

• ChemBase ID: 121726
• Molecular Formular: C15H11ClN2
• Molecular Mass: 254.71424
• Monoisotopic Mass: 254.06107604
• SMILES: n1nc(c2c(c1Cc1ccccc1)cccc2)Cl
• Canonical SMILES: Clc1nnc(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C15H11ClN2/c16-15-13-9-5-4-8-12(13)14(17-18-15)10-11-6-2-1-3-7-11/h1-9H,10H2
• InChIKey: COIJTZLLJUXFNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-chlorophthalazine
• IUPAC Traditional name: 1-benzyl-4-chlorophthalazine
• Synonyms: 1-benzyl-4-chlorophthalazine; 1-Benzyl-4-chlorophthalazine; 1-苄基-4-氯酞嗪

Database IDs

• CAS Number: 40848-53-1
• MDL Number: MFCD00172387
• PubChem SID: 162216079
• PubChem CID: 6404566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5551922
• LogD (pH = 7.4): 3.5552118
• Log P: 3.555212
• Molar Refractivity: 75.3941 cm^3
• Polarizability: 29.394703 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.371

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%