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| CAS No.: | 75884-70-7 |
|---|---|
| Name: | 6-BROMOPHTHALAZIN-1(2H)-ONE |
| Article Data: | 17 |
| Molecular Structure: | |
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| Formula: | C8H5BrN2O |
| Molecular Weight: | 225.044 |
| Synonyms: | 6-Bromophthalazin-1-ol;6-Bromophthalazinone;6-bromophthalazin-1(4H)-one;6-bromo-2H-phthalazin-1-one;1(4H)-phthalazinone, 6-bromo-;6-bromophthalazinone; |
| Density: | 1.82 g/cm3 |
| Melting Point: | 280-283 °C |
| Boiling Point: | 347.6 °C at 760 mmHg |
| Flash Point: | 164 °C |
| PSA: | 45.75000 |
| LogP: | 1.68560 |
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Specification
The 6-Bromophthalazin-1(2H)-one, with the CAS registry number 75884-70-7, has the systematic name of 6-bromo-2H-phthalazin-1-one. It is also called 6-bromophthalazin-1(4H)-one, and belongs to the product category of Aldehyde. And the molecular formula of the chemical is C8H5BrN2O.
The characteristics of 6-Bromophthalazin-1(2H)-one are as followings: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.07; (4)ACD/LogD (pH 7.4): 1.07; (5)ACD/BCF (pH 5.5): 3.85; (6)ACD/BCF (pH 7.4): 3.85; (7)ACD/KOC (pH 5.5): 91.32; (8)ACD/KOC (pH 7.4): 91.32; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.79 Å2; (13)Index of Refraction: 1.72; (14)Molar Refractivity: 48.82 cm3; (15)Molar Volume: 123.5 cm3; (16)Polarizability: 19.35×10-24cm3; (17)Surface Tension: 59 dyne/cm; (18)Density: 1.82 g/cm3; (19)Flash Point: 164 °C; (20)Enthalpy of Vaporization: 59.19 kJ/mol; (21)Boiling Point: 347.6 °C at 760 mmHg; (22)Vapour Pressure: 5.32E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc2ccc1c(C\N=N/C1=O)c2
(2)InChI: InChI=1/C8H5BrN2O/c9-6-1-2-7-5(3-6)4-10-11-8(7)12/h1-3H,4H2
(3)InChIKey: OCPFOIJXWGPQTJ-UHFFFAOYAK