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173604-87-0

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Basic Information
CAS No.: 173604-87-0
Name: (5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-nitrophenyl carbonate
Article Data: 11
Molecular Structure:
Molecular Structure of 173604-87-0 ((5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-nitrophenyl carbonate)
Formula: C12H9NO8
Molecular Weight: 295.205
Synonyms: (5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl4-nitrophenyl carbonate;(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl p-nitrophenylcarbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-nitrophenyl carbonate;carbonic acid, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-nitrophenyl ester;
Density: 1.492 g/cm3
Boiling Point: 434.798 °C at 760 mmHg
Flash Point: 197.768 °C
PSA: 124.70000
LogP: 2.68820
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Specification

The (5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-nitrophenyl carbonate, with the CAS registry number 173604-87-0, is also called carbonic acid, (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-nitrophenyl ester. And the molecular formula of the chemical is C12H9NO8.  

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 92; (6)ACD/BCF (pH 7.4): 92; (7)ACD/KOC (pH 5.5): 886; (8)ACD/KOC (pH 7.4): 886; (9)#H bond acceptors: 9; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 116.88 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 65.377 cm3; (15)Molar Volume: 197.86 cm3; (16)Polarizability: 25.917×10-24cm3; (17)Surface Tension: 56.911 dyne/cm; (18)Density: 1.492 g/cm3; (19)Flash Point: 197.768 °C; (20)Enthalpy of Vaporization: 69.098 kJ/mol; (21)Boiling Point: 434.798 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.    

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1O/C(=C(\O1)COC(=O)Oc2ccc([N+]([O-])=O)cc2)C
(2)InChI: InChI=1/C12H9NO8/c1-7-10(21-12(15)19-7)6-18-11(14)20-9-4-2-8(3-5-9)13(16)17/h2-5H,6H2,1H3
(3)InChIKey: MZGIKNSLLFWGKL-UHFFFAOYAT