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71759-88-1

Basic Information
CAS No.: 71759-88-1
Name: 5-IODO-1-METHYL-1H-IMIDAZOLE
Article Data: 10
Molecular Structure:
Molecular Structure of 71759-88-1 (5-IODO-1-METHYL-1H-IMIDAZOLE)
Formula: C4H5IN2
Molecular Weight: 208.002
Synonyms: 1-Methyl-5-iodoimidazole;5-Iodo-1-methyl-1H-imidazole;5-Iodo-1-methylimidazole;
Density: 2.07 g/cm3
Melting Point: 103-104°C
Boiling Point: 299 °C at 760 mmHg
Flash Point: 134.6 °C
Appearance: WHITE TO TAN POWDER, CRYSTALS, CRYSTALLINE POWDER AND/OR CHUNKS
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 17.82000
LogP: 1.02470
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Specification

This chemical is called 1H-Imidazole,5-iodo-1-methyl-, and its systematic name is  5-Iod-1-methyl-1H-imidazole. With the molecular formula of C4H5IN2, its molecular weight is 208.00. The CAS registry number of this chemical is 71759-88-1. Additionally, its product categories are Blocks; Imidazoles; Iodides; Imidazol & Benzimidazole; Halogenated Heterocycles; Imidazoles Building Blocks.

Other characteristics of the 1H-Imidazole,5-iodo-1-methyl- can be summarised as followings: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.6; (4)ACD/LogD (pH 7.4): 0.82; (5)ACD/BCF (pH 5.5): 1.48; (6)ACD/BCF (pH 7.4): 2.46; (7)ACD/KOC (pH 5.5): 39.73; (8)ACD/KOC (pH 7.4): 66.17; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.681; (14)Molar Refractivity: 37.9 cm3; (15)Molar Volume: 100.1 cm3; (16)Polarizability: 15.02×10-24cm3; (17)Surface Tension: 47.5 dyne/cm; (18)Density: 2.07 g/cm3; (19)Flash Point: 134.6 °C; (20)Enthalpy of Vaporization: 51.74 kJ/mol; (21)Boiling Point: 299 °C at 760 mmHg; (22)Vapour Pressure: 0.00218 mmHg at 25°C.

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

You can still convert the following datas into molecular structure:
1.SMILES: Ic1cncn1C
2.InChI: InChI=1/C4H5IN2/c1-7-3-6-2-4(7)5/h2-3H,1H3
3.InChIKey: DPUVICGLBCCTDM-UHFFFAOYAC