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750556-81-1

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Basic Information
CAS No.: 750556-81-1
Name: Ethanone, 2-bromo-1-(1-methyl-1H-imidazol-2-yl)- (9CI)
Molecular Structure:
Molecular Structure of 750556-81-1 (Ethanone, 2-bromo-1-(1-methyl-1H-imidazol-2-yl)- (9CI))
Formula: C6H7BrN2O
Molecular Weight: 203.038
Synonyms: Ethanone, 2-bromo-1-(1-methyl-1H-imidazol-2-yl)- (9CI);2-Bromo-1-(1-Methyl-1H-Imidazol-2-yl) Ethanone;Ethanone, 2-bromo-1-(1-methyl-1H-imidazol-2-yl)-
Density: 1.625 g/cm3
Boiling Point: 294.746 °C at 760 mmHg
Flash Point: 132.058 °C
PSA: 34.89000
LogP: 0.99770
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Specification

The Ethanone,2-bromo-1-(1-methyl-1H-imidazol-2-yl)- with CAS registry number of 750556-81-1 is also called 2-Bromo-1-(1-methyl-1H-imidazol-2-yl)ethanone. It belongs to categories of Acetylhalide. Its IUPAC name is 2-Bromo-1-(1-methylimidazol-2-yl)ethanone.

Physical properties about this chemical are: (1) ACD/LogP: 0.97; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.972; (4) ACD/LogD (pH 7.4): 0.974; (5) ACD/BCF (pH 5.5): 3.221; (6) ACD/BCF (pH 7.4): 3.239  ; (7) ACD/KOC (pH 5.5): 80.269; (8) ACD/KOC (pH 7.4): 80.718; (9) #H bond acceptors: 3; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 34.89 Å2; (13) Index of Refraction: 1.602; (14) Molar Refractivity: 42.877 cm3; (15) Molar Volume: 124.922 cm3; (16) Polarizability: 16.998×10-24 cm3; (17) Surface Tension: 46.825 dyne/cm; (18) Density: 1.625 g/cm3; (19) Flash Point: 132.058 °C; (20) Enthalpy of Vaporization: 53.441 kJ/mol; (21) Boiling Point: 294.746 °C at 760 mmHg; (22) Vapour Pressure:  0.002 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cn1ccnc1C(=O)CBr;
(2) InChI: InChI=1/C6H7BrN2O/c1-9-3-2-8-6(9)5(10)4-7/h2-3H,4H2,1H3;
(3) InChIKey: ONYYYUJTGNBSSD-UHFFFAOYAF;
(4) Std. InChI: InChI=1S/C6H7BrN2O/c1-9-3-2-8-6(9)5(10)4-7/h2-3H,4H2,1H3;
(5) Std. InChIKey: ONYYYUJTGNBSSD-UHFFFAOYSA-N