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

• ChemBase ID: 91008
• Molecular Formular: C14H9BrN2O
• Molecular Mass: 301.13806
• Monoisotopic Mass: 299.98982492
• SMILES: [nH]1c(=O)c2ccccc2c(n1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C14H9BrN2O/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: ZISOEGMOUGUEMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-(4-bromophenyl)-2H-phthalazin-1-one
• Synonyms: 4-(4-Bromophenyl)phthalazin-1(2H)-one 97%; 4-(4-Bromophenyl)-1(2H)-phthalazinone; 4-(4-bromophenyl)phthalazin-1(2H)-one; 4-(4-溴苯基)-1(2H)-酞嗪酮

Database IDs

• CAS Number: 76462-38-9
• MDL Number: MFCD02660631
• PubChem SID: 162077712; 24878026
• PubChem CID: 689072

CALCULATED PROPERTIES

• Acid pKa: 11.01075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.505491
• LogD (pH = 7.4): 3.505398
• Log P: 3.5054922
• Molar Refractivity: 73.7918 cm^3
• Polarizability: 27.324291 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269.5-273.5 °C(lit.); 269.5-273.5°C
• Hydrophobicity(logP): 3.706

Safety Information

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

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C14H9BrN2O

DETAILS

Sigma Aldrich - 534234

Packaging
25 g in glass bottle