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76462-38-9

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Basic Information
CAS No.: 76462-38-9
Name: 4-(4-BROMOPHENYL)PHTHALAZIN-1(2H)-ONE
Article Data: 5
Molecular Structure:
Molecular Structure of 76462-38-9 (4-(4-BROMOPHENYL)PHTHALAZIN-1(2H)-ONE)
Formula: C14H9BrN2O
Molecular Weight: 301.142
Synonyms: 4-(4-BROMOPHENYL)PHTHALAZIN-1(2H)-ONE;4(4-BROMOPHENYL)-1(2H) PHTHALAZINONE;4-(4-Bromophenyl)phthalazin-1(2H)-one 97%
Density: 1.57 g/cm3
Melting Point: 269.5-273.5 °C(lit.)
Safety: 24/25
PSA: 45.75000
LogP: 3.35260
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Specification

The 1(2H)-Phthalazinone,4-(4-bromophenyl)- is an organic compound with the formula C14H9BrN2O. The systematic name of this chemical is 4-(4-bromophenyl)phthalazin-1(2H)-one. With the CAS registry number 76462-38-9, it is also named as 4-(4-bromophenyl)-2-hydrophthalazin-1-one. The product's categories are Halides; Fused Ring Systems; Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Pyridazines; PyridazinesHeterocyclic Building Blocks.

Physical properties about 1(2H)-Phthalazinone,4-(4-bromophenyl)- are: (1)ACD/LogP: 3.24; (2)#H bond acceptors: 3; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 1; (5)Polar Surface Area: 32.67 Å2; (6)Index of Refraction: 1.697; (7)Molar Refractivity: 73.93 cm3; (8)Molar Volume: 191.7 cm3; (9)Polarizability: 29.3×10-24cm3; (10)Surface Tension: 53.7 dyne/cm; (11)Density: 1.57 g/cm3.

Preparation: this chemical can be prepared by 2-(4-bromo-benzoyl)-benzoic acid. This reaction will need reagent hydrazine sulphate, H3PO4/P2O5. The reaction time is 30 min with reaction temperature of 160 °C. The yield is about 86%.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc3ccc(C/1=N/NC(=O)c2ccccc\12)cc3
(2)InChI: InChI=1/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)
(3)InChIKey: ZISOEGMOUGUEMP-UHFFFAOYAX
(4)Std. 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)
(5)Std. InChIKey: ZISOEGMOUGUEMP-UHFFFAOYSA-N