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CAS No.: | 293758-67-5 |
---|---|
Name: | 5-Nitro-3-phenyl-1H-indazole |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C13H9N3O2 |
Molecular Weight: | 239.233 |
Synonyms: | 1H-Indazole, 5-nitro-3-phenyl-; |
Density: | 1.389 g/cm3 |
Boiling Point: | 491.8 °C at 760 mmHg |
Flash Point: | 251.2 °C |
PSA: | 74.50000 |
LogP: | 3.66130 |
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The 5-Nitro-3-phenyl-1H-indazole, with the CAS registry number 293758-67-5, has the systematic name and IUPAC name of 5-nitro-3-phenyl-1H-indazole. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C13H9N3O2.
The characteristics of 5-Nitro-3-phenyl-1H-indazole are as followings: (1)ACD/LogP: 3.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.79; (4)ACD/LogD (pH 7.4): 3.79; (5)ACD/BCF (pH 5.5): 445.07; (6)ACD/BCF (pH 7.4): 445.02; (7)ACD/KOC (pH 5.5): 2737.45; (8)ACD/KOC (pH 7.4): 2737.16; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 63.64 Å2; (13)Index of Refraction: 1.716; (14)Molar Refractivity: 67.75 cm3; (15)Molar Volume: 172.2 cm3; (16)Polarizability: 26.86×10-24cm3; (17)Surface Tension: 67.5 dyne/cm; (18)Density: 1.389 g/cm3; (19)Flash Point: 251.2 °C; (20)Enthalpy of Vaporization: 72.98 kJ/mol; (21)Boiling Point: 491.8 °C at 760 mmHg; (22)Vapour Pressure: 2.44E-09 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c1cc2c(cc1)nnc2c3ccccc3
(2)InChI: InChI=1/C13H9N3O2/c17-16(18)10-6-7-12-11(8-10)13(15-14-12)9-4-2-1-3-5-9/h1-8H,(H,14,15)
(3)InChIKey: XTLYDYMVKAGVIN-UHFFFAOYAS