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14390-40-0

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Basic Information
CAS No.: 14390-40-0
Name: Bis(p-nitrobenzyl) Phosphate
Molecular Structure:
Molecular Structure of 14390-40-0 (Bis(p-nitrobenzyl) Phosphate)
Formula: C14H13N2O8P
Molecular Weight: 368.2354
Synonyms: Bis[(4-nitrophenyl)methyl] hydrogen phosphate;
Density: 1.527 g/cm3
Melting Point: 173-174 °C
Boiling Point: 582 °C at 760 mmHg
Flash Point: 305.8 °C
PSA: 157.21000
LogP: 4.38320
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Specification

The Bis(4-nitrobenzyl) hydrogen phosphate, with the CAS registry number 14390-40-0, is also known as Bis(p-nitrobenzyl) phosphate. This chemical's molecular formula is C14H13N2O8P and molecular weight is 368.2354. What's more, its IUPAC name is Bis[(4-nitrophenyl)methyl] hydrogen phosphate. In addition, it can be used as phosphorylating reagent.

Physical properties about Bis(4-nitrobenzyl) hydrogen phosphate are: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 10; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 8; (10)Polar Surface Area: 146.21 Å2; (11)Index of Refraction: 1.625; (12)Molar Refractivity: 85.27 cm3; (13)Molar Volume: 241 cm3; (14)Polarizability: 33.8×10-24 cm3; (15)Surface Tension: 69.2 dyne/cm; (16)Density: 1.527 g/cm3; (17)Flash Point: 305.8 °C; (18)Enthalpy of Vaporization: 91.53 kJ/mol; (19)Boiling Point: 582 °C at 760 mmHg; (20)Vapour Pressure: 2.19E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1ccc(cc1)COP(=O)(OCc2ccc(cc2)[N+]([O-])=O)O
(2) InChI: InChI=1/C14H13N2O8P/c17-15(18)13-5-1-11(2-6-13)9-23-25(21,22)24-10-12-3-7-14(8-4-12)16(19)20/h1-8H,9-10H2,(H,21,22)
(3) InChIKey: JSPSCIMSQMTXFU-UHFFFAOYAI