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1-Phenylimidazole

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Name

1-Phenylimidazole

EINECS N/A
CAS No. 7164-98-9 Density 1.06 g/cm3
PSA 17.82000 LogP 1.87230
Solubility Slightly soluble in water. Melting Point 13 °C(lit.)
Formula C9H8N2 Boiling Point 276 °C at 760 mmHg
Molecular Weight 144.176 Flash Point 120.7 °C
Transport Information N/A Appearance clear light yellow to yellow liquid
Safety 26-37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 7164-98-9 (1-Phenylimidazole) Hazard Symbols HarmfulXn,IrritantXi
Synonyms

N-Phenylimidazole;Phenylimidazole;

Article Data 244

1-Phenylimidazole Specification

The 1-Phenylimidazole, with the CAS registry number of 7164-98-9, is also known as N-Phenylimidazole. It belongs to the product categories of Heterocyclic Compounds; Imidazoles & Benzimidazoles; Building Blocks; Heterocyclic Building Blocks; Imidazoles. This chemical's molecular formula is C9H8N2 and molecular weight is 144.17. What's more, its IUPAC name is 1-Phenylimidazole.

Physical properties about the 1-Phenylimidazole are: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 1.97; (5)ACD/BCF (pH 5.5): 5.29; (6)ACD/BCF (pH 7.4): 18.24; (7)ACD/KOC (pH 5.5): 79.97; (8)ACD/KOC (pH 7.4): 275.58; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 45.93 cm3; (15)Molar Volume: 135.7 cm3; (16)Surface Tension: 42.2 dyne/cm; (17)Density: 1.06 g/cm3; (18)Flash Point: 120.7 °C; (19)Enthalpy of Vaporization: 49.38 kJ/mol; (20)Boiling Point: 276 °C at 760 mmHg; (21)Vapour Pressure: 0.00829 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of 1H-Imidazole with Triphenyl bismuth diacetate. The reaction needs reagent Cu(OAc)2 and solvent Tetrahydrofuran. The reaction time is 6 hours with reaction temperature of 50 °C. The yield is about 87 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 1-Phenylimidazolium-3-dicyanomethylide.This reaction needs solvent Ethyl acetate. Other condition of this reaction is reaction time of 5 minutes at 0 °C. The yield is about 74 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is harmful by inhalation, in contact with skin and if swallowed. This chemical is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. During using it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1) SMILES:n2ccn(c1ccccc1)c2
(2) InChI:InChI=1/C9H8N2/c1-2-4-9(5-3-1)11-7-6-10-8-11/h1-8H
(3) InChIKey:SEULWJSKCVACTH-UHFFFAOYAU

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