The 1,3-Propanediol,2-ethyl-2-nitro-, with the CAS registry number 597-09-1, is also known as 2-Ethyl-2-nitro-3-propanediol. Its EINECS registry number is 209-893-3. This chemical's molecular formula is C5H11NO4 and molecular weight is 149.1451. What's more, both its IUPAC name and systematic name are the same which is 2-Ethyl-2-nitropropane-1,3-diol.
Physical properties about this chemical are: (1)ACD/LogP: 0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.67; (4)ACD/LogD (pH 7.4): 0.67; (5)ACD/BCF (pH 5.5): 1.91; (6)ACD/BCF (pH 7.4): 1.91; (7)ACD/KOC (pH 5.5): 55.3; (8)ACD/KOC (pH 7.4): 55.3; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 64.28 Å2; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 34.27 cm3; (15)Molar Volume: 118.9 cm3; (16)Polarizability: 13.58×10-24 cm3; (17)Surface Tension: 51.2 dyne/cm; (18)Density: 1.254 g/cm3; (19)Flash Point: 148.2 °C; (20)Enthalpy of Vaporization: 65.34 kJ/mol; (21)Boiling Point: 321.9 °C at 760 mmHg; (22)Vapour Pressure: 2.3E-05 mmHg at 25 °C.
Use of 1,3-Propanediol,2-ethyl-2-nitro-: it is used to produce other chemicals. For example, it is used to produce 3,5-Diethyl-5-nitro-[1,3]oxazinane. The yield is 87%.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])C(CC)(CO)CO
(2) InChI: InChI=1/C5H11NO4/c1-2-5(3-7,4-8)6(9)10/h7-8H,2-4H2,1H3
(3) InChIKey: YADISKICBOYXFS-UHFFFAOYAH
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