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13960-34-4

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Basic Information
CAS No.: 13960-34-4
Name: 2,4,6-Tris(4-nitrophenyl)-1,3,5-triazine
Article Data: 4
Molecular Structure:
Molecular Structure of 13960-34-4 (2,4,6-Tris(4-nitrophenyl)-1,3,5-triazine)
Formula: C21H12N6O6
Molecular Weight: 444.36
Synonyms: AC1MS1CS;
Density: 1.478 g/cm3
Boiling Point: 739.9 °C at 760 mmHg
Flash Point: 401.3 °C
PSA: 176.13000
LogP: 6.16680
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Specification

The 2,4,6-Tris(4-nitrophenyl)-1,3,5-triazine, with the CAS registry number 13960-34-4, is also known as AC1MS1CS. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C21H12N6O6 and molecular weight is 444.3566. Its IUPAC name is called 2,4,6-tris(4-nitrophenyl)-1,3,5-triazine.

Physical properties of 2,4,6-Tris(4-nitrophenyl)-1,3,5-triazine: (1)ACD/LogP: 5.43; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.43; (4)ACD/LogD (pH 7.4): 5.43; (5)ACD/BCF (pH 5.5): 7818.35; (6)ACD/BCF (pH 7.4): 7818.35; (7)ACD/KOC (pH 5.5): 21295.23; (8)ACD/KOC (pH 7.4): 21295.23; (9)#H bond acceptors: 12; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.682; (12)Molar Refractivity: 113.93 cm3; (13)Molar Volume: 300.4 cm3; (14)Surface Tension: 72.3 dyne/cm; (15)Density: 1.478 g/cm3; (16)Flash Point: 401.3 °C; (17)Enthalpy of Vaporization: 104.1 kJ/mol; (18)Boiling Point: 739.9 °C at 760 mmHg; (19)Vapour Pressure: 7E-21 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C2=NC(=NC(=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
(2)InChI: InChI=1S/C21H12N6O6/c28-25(29)16-7-1-13(2-8-16)19-22-20(14-3-9-17(10-4-14)26(30)31)24-21(23-19)15-5-11-18(12-6-15)27(32)33/h1-12H
(3)InChIKey: NCJIBBAKIPAWMQ-UHFFFAOYSA-N