4-(3,4-dichlorophenyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 270820
• Molecular Formular: C14H8Cl2N2O
• Molecular Mass: 291.13212
• Monoisotopic Mass: 290.00136825
• SMILES: n1c(c2c(c(=O)[nH]1)cccc2)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C14H8Cl2N2O/c15-11-6-5-8(7-12(11)16)13-9-3-1-2-4-10(9)14(19)18-17-13/h1-7H,(H,18,19)
• InChIKey: GKHJJRRZTWDZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorophenyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-(3,4-dichlorophenyl)-2H-phthalazin-1-one
• Synonyms: 4-(3,4-dichlorophenyl)-1,2-dihydrophthalazin-1-one

Database IDs

• MDL Number: MFCD12654795
• PubChem SID: 164326730
• PubChem CID: 14244369

CALCULATED PROPERTIES

• Acid pKa: 11.009881
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9448278
• LogD (pH = 7.4): 3.9447346
• Log P: 3.944829
• Molar Refractivity: 75.7786 cm^3
• Polarizability: 28.36546 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 3.559

Product Information

• Purity: 95%