4-(4-chlorophenyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 150256
• Molecular Formular: C14H9ClN2O
• Molecular Mass: 256.68706
• Monoisotopic Mass: 256.0403406
• SMILES: c1ccc2c(c1)c(n[nH]c2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C14H9ClN2O/c15-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(18)17-16-13/h1-8H,(H,17,18)
• InChIKey: ZHLKSRYOYNILEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-(4-chlorophenyl)-2H-phthalazin-1-one
• Synonyms: 4-(4-Chlorophenyl)-1-(2H)-phthalazinone; 4-(4-氯苯基)-1-(2H)-酞嗪酮

Database IDs

• CAS Number: 51334-86-2
• MDL Number: MFCD00098133
• PubChem SID: 162244417; 24878939
• PubChem CID: 689084

CALCULATED PROPERTIES

• Acid pKa: 11.010885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.340783
• LogD (pH = 7.4): 3.3406901
• Log P: 3.3407843
• Molar Refractivity: 70.9738 cm^3
• Polarizability: 26.433455 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-274 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H9ClN2O

DETAILS

Sigma Aldrich - 548820

Packaging
25 g in glass bottle