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CAS No.: | 706791-50-6 |
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Name: | 1H-Pyrrolo[1,2-g][1,2,4,7]tetrazonine(9CI) |
Molecular Structure: | |
Formula: | C8H8N4 |
Molecular Weight: | 160.1759 |
Synonyms: | 1H-Pyrrolo[1,2-g][1,2,4,7]tetrazonine(9CI) |
Density: | 1.24 g/cm3 |
Boiling Point: | 189.459 °C at 760 mmHg |
Flash Point: | 68.383 °C |
PSA: | 42.01000 |
LogP: | 0.21720 |
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The 1H-Pyrrolo[1,2-g][1,2,4,7]tetrazonine(9CI), with the CAS registry number 706791-50-6. It belongs to the product category of Aminetertiary. This chemical's molecular formula is C8H8N4 and molecular weight is 160.1759. What's more, its systematic name is called (2Z,4Z,6Z)-1H-Pyrrolo[1,2-g][1,2,4,7]tetrazonine.
Physical properties about 1H-Pyrrolo[1,2-g][1,2,4,7]tetrazonine(9CI) are: (1)ACD/LogP: 0.74; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.719; (4)ACD/LogD (pH 7.4): 0.741; (5)ACD/BCF (pH 5.5): 2.046; (6)ACD/BCF (pH 7.4): 2.155; (7)ACD/KOC (pH 5.5): 57.249; (8)ACD/KOC (pH 7.4): 60.277; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 42.01 Å2; (13)Index of Refraction: 1.656; (14)Molar Refractivity: 47.432 cm3; (15)Molar Volume: 129.175 cm3; (16)Polarizability: 18.803×10-24 cm3; (17)Surface Tension: 52.093 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 68.383 °C; (20)Enthalpy of Vaporization: 42.567 kJ/mol; (21)Boiling Point: 189.459 °C at 760 mmHg; (22)Vapour Pressure: 0.569 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: c1cc2n(c1)/C=C\N=C/N=N\C2
(2) InChI: InChI=1/C8H8N4/c1-2-8-6-10-11-7-9-3-5-12(8)4-1/h1-5,7H,6H2/b5-3-,9-7-,11-10-
(3) InChIKey: DNPQNNNBTVWBCM-KLHHSJARBJ