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Basic Information
CAS No.: 54231-34-4
Name: 3-IODO-2-NITROPYRIDINE
Article Data: 2
Molecular Structure:
Molecular Structure of 54231-34-4 (3-IODO-2-NITROPYRIDINE)
Formula: C5H3IN2O2
Molecular Weight: 249.996
Synonyms: 3-Iodo-2-nitropyridine;
Density: 2.145 g/cm3
Melting Point: 100-101 °C
Boiling Point: 336.573 °C at 760 mmHg
Flash Point: 157.354 °C
Risk Codes: 20/21/22-36/37/38
Safety: 26-36/37/39
PSA: 58.71000
LogP: 2.11760
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  • 3-Iodo-2-nitropyridine

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    3-Iodo-2-nitropyridine54231-34-4

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Specification

The Pyridine,3-iodo-2-nitro-, with the CAS registry number 54231-34-4, belongs to the product category of Pyridine. This chemical's molecular formula is C5H3IN2O2 and molecular weight is 249.994. Its systematic name is called 3-iodo-2-nitropyridine.

Physical properties of Pyridine,3-iodo-2-nitro-: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 7; (6)ACD/BCF (pH 7.4): 7; (7)ACD/KOC (pH 5.5): 133; (8)ACD/KOC (pH 7.4): 133; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.675; (13)Molar Refractivity: 43.796 cm3; (14)Molar Volume: 116.572 cm3; (15)Surface Tension: 66.202 dyne/cm; (16)Density: 2.145 g/cm3; (17)Flash Point: 157.354 °C; (18)Enthalpy of Vaporization: 55.677 kJ/mol; (19)Boiling Point: 336.573 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Ic1cccnc1N(=O)=O
(2)InChI: InChI=1/C5H3IN2O2/c6-4-2-1-3-7-5(4)8(9)10/h1-3H
(3)InChIKey: LOKURQBFRJDSOB-UHFFFAOYAT