1-chloro-4-(3,4-dimethylphenyl)phthalazine

• ChemBase ID: 118850
• Molecular Formular: C16H13ClN2
• Molecular Mass: 268.74082
• Monoisotopic Mass: 268.07672611
• SMILES: n1c(c2c(c(n1)Cl)cccc2)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)c1nnc(c2c1cccc2)Cl
• InChI: InChI=1S/C16H13ClN2/c1-10-7-8-12(9-11(10)2)15-13-5-3-4-6-14(13)16(17)19-18-15/h3-9H,1-2H3
• InChIKey: GYYXXMBDNZTEND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(3,4-dimethylphenyl)phthalazine
• IUPAC Traditional name: 1-chloro-4-(3,4-dimethylphenyl)phthalazine
• Synonyms: 1-chloro-4-(3,4-dimethylphenyl)phthalazine

Database IDs

• CAS Number: 129842-38-2
• MDL Number: MFCD03001385
• PubChem SID: 162098531
• PubChem CID: 6401338

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.649407
• LogD (pH = 7.4): 4.6494203
• Log P: 4.6494207
• Molar Refractivity: 80.9273 cm^3
• Polarizability: 32.585354 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Partition Coefficient: 5.679
• Hydrophobicity(logP): 4.35

Product Information

• Purity: 95%; 95+%