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135009-57-3

Basic Information
CAS No.: 135009-57-3
Name: 1-N-BUTYL-2-METHYL-4-NITROIMIDAZOLE
Article Data: 5
Molecular Structure:
Molecular Structure of 135009-57-3 (1-N-BUTYL-2-METHYL-4-NITROIMIDAZOLE)
Formula: C8H13N3O2
Molecular Weight: 183.21
Synonyms: 1-Butyl-2-methyl-4-nitroimidazole;1-Butyl-2-methyl-4-nitro-1H-imidazole;
Density: 1.2 g/cm3
Boiling Point: 336.7 °C at 760 mmHg
Flash Point: 157.5 °C
Risk Codes: 36/37/38
Safety: 26-36
PSA: 63.64000
LogP: 2.42300
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Specification

The 1H-Imidazole,1-butyl-2-methyl-4-nitro-, with the CAS registry number 135009-57-3, is also known as 1-Butyl-2-methyl-4-nitro-1H-imidazole. This chemical's molecular formula is C8H13N3O2 and molecular weight is 183.21. What's more, its IUPAC name is 1-butyl-2-methyl-4-nitroimidazole. It should be sealed and stored in a cool and dry place. What's more, it should be ensured that the workshop is well ventilated or equipped with exhaust devices.

Physical properties of 1H-Imidazole,1-butyl-2-methyl-4-nitro- are: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 63.64 Å2; (7)Index of Refraction: 1.56; (8)Molar Refractivity: 49.16 cm3; (9)Molar Volume: 151.9 cm3; (10)Polarizability: 19.48×10-24cm3; (11)Surface Tension: 44.6 dyne/cm; (12)Density: 1.2 g/cm3; (13)Flash Point: 157.5 °C; (14)Enthalpy of Vaporization: 55.69 kJ/mol; (15)Boiling Point: 336.7 °C at 760 mmHg; (16)Vapour Pressure: 0.000215 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCN1C=C(N=C1C)[N+](=O)[O-]
(2)InChI: InChI=1S/C8H13N3O2/c1-3-4-5-10-6-8(11(12)13)9-7(10)2/h6H,3-5H2,1-2H3
(3)InChIKey: QZJVHLRSLFVNTO-UHFFFAOYSA-N