Name: 1，3-Dinitropropane
SKU: 6125-21-9

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Basic Information

Molecular Structure:
CAS No.:	6125-21-9
Name:	1，3-Dinitropropane

Formula:	C₃H₆N₂O₄
Molecular Weight:	134.092
Synonyms:	1,3-Dinitropropane;1-Dnitropropane;
Density:	1.294 g/cm³
Melting Point:	-21.4°C
Boiling Point:	263.6 °C at 760 mmHg
Flash Point:	137.6 °C
PSA:	91.64000
LogP:	0.97630

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Specification

The Propane, 1,3-dinitro-, with the CAS registry number 6125-21-9, is also known as 1-Dnitropropane. This chemical's molecular formula is C₃H₆N₂O₄ and molecular weight is 134.09. What's more, its systematic name is 1,3-Dinitropropane.

Physical properties of Propane, 1,3-dinitro- are: (1)ACD/LogP: 0.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.37; (4)ACD/LogD (pH 7.4): 0.22; (5)ACD/BCF (pH 5.5): 1.13; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 37.92; (8)ACD/KOC (pH 7.4): 26.84; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 91.64 Å²; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 27.99 cm³; (15)Molar Volume: 103.6 cm³; (16)Polarizability: 11.09×10^-24 cm³; (17)Surface Tension: 45.1 dyne/cm; (18)Density: 1.294 g/cm³; (19)Flash Point: 137.6 °C; (20)Enthalpy of Vaporization: 50.15 kJ/mol; (21)Boiling Point: 263.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0102 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)CCC[N+]([O-])=O
(2)InChI: InChI=1/C3H6N2O4/c6-4(7)2-1-3-5(8)9/h1-3H2
(3)InChIKey: ITUGOFFBEXBDGZ-UHFFFAOYAL