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153654-32-1

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Basic Information
CAS No.: 153654-32-1
Name: 2-HYDROXY-1,3,6-TRINITROCARBAZOLE
Molecular Structure:
Molecular Structure of 153654-32-1 (2-HYDROXY-1,3,6-TRINITROCARBAZOLE)
Formula: C12H6N4O7
Molecular Weight: 318.20
Synonyms: 1,3,6-Trinitro-9H-carbazol-2-ol;2-Hydroxy-1,3,6-trinitrocarbazole;
Density: 1.872 g/cm3
Boiling Point: 552 °C at 760 mmHg
Flash Point: 287.6 °C
PSA: 173.48000
LogP: 4.32090
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    2-HYDROXY-1,3,6-TRINITROCARBAZOLEAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The 9H-Carbazol-2-ol,1,3,6-trinitro-, with the CAS registry number 153654-32-1, is also known as 2-Hydroxy-1,3,6-trinitrocarbazole. This chemical's molecular formula is C12H6N4O7 and molecular weight is 318.20. What's more, its systematic name is 1,3,6-Trinitro-9H-carbazol-2-ol.

Physical properties of 9H-Carbazol-2-ol,1,3,6-trinitro- are: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.02; (4)ACD/LogD (pH 7.4): 0.36; (5)ACD/BCF (pH 5.5): 10.97; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 94.7; (8)ACD/KOC (pH 7.4): 2.11; (9)#H bond acceptors: 11; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 151.62 Å2; (13)Index of Refraction: 1.881; (14)Molar Refractivity: 77.88 cm3; (15)Molar Volume: 169.9 cm3; (16)Polarizability: 30.87×10-24 cm3; (17)Surface Tension: 114.5 dyne/cm; (18)Density: 1.872 g/cm3; (19)Flash Point: 287.6 °C; (20)Enthalpy of Vaporization: 86.36 kJ/mol; (21)Boiling Point: 552 °C at 760 mmHg; (22)Vapour Pressure: 8.55E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C3=CC(=C(C(=C3N2)[N+](=O)[O-])O)[N+](=O)[O-]
(2)InChI: InChI=1S/C12H6N4O7/c17-12-9(15(20)21)4-7-6-3-5(14(18)19)1-2-8(6)13-10(7)11(12)16(22)23/h1-4,13,17H
(3)InChIKey: YAFLSYWJWKFBCV-UHFFFAOYSA-N