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Ethanone,2-bromo-1-(3,5-dimethyl-1H-pyrazol-1-yl)-

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Name

Ethanone,2-bromo-1-(3,5-dimethyl-1H-pyrazol-1-yl)-

EINECS N/A
CAS No. 83612-48-0 Density 1.54 g/cm3
PSA 34.89000 LogP 1.53500
Solubility N/A Melting Point N/A
Formula C7H9BrN2O Boiling Point 290.2 °C at 760 mmHg
Molecular Weight 217.065 Flash Point 129.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 83612-48-0 (1H-Pyrazole, 1-(bromoacetyl)-3,5-dimethyl- (9CI)) Hazard Symbols N/A
Synonyms

1H-Pyrazole,1-(bromoacetyl)-3,5-dimethyl- (9CI);1-(Bromoacetyl)-3,5-dimethylpyrazole;2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone;ethanone, 2-bromo-1-(3,5-dimethyl-1H-pyrazol-1-yl)-;

 

Ethanone,2-bromo-1-(3,5-dimethyl-1H-pyrazol-1-yl)- Specification

The Ethanone,2-bromo-1-(3,5-dimethyl-1H-pyrazol-1-yl)-, with the CAS registry number 83612-48-0, has the systematic name of 2-bromo-1-(3,5-dimethylpyrazol-1-yl)ethanone. It belongs to the product category of Acetylhalide. And the molecular formula of the chemical is C7H9BrN2O.

The characteristics of Ethanone,2-bromo-1-(3,5-dimethyl-1H-pyrazol-1-yl)- are as followings: (1)ACD/LogP: 2.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.15; (4)ACD/LogD (pH 7.4): 2.15 ; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 34.89 Å2; (9)Index of Refraction: 1.589; (10)Molar Refractivity: 47.3 cm3; (11)Molar Volume: 140.2 cm3; (12)Polarizability: 18.75×10-24cm3; (13)Surface Tension: 42.4 dyne/cm; (14)Density: 1.54 g/cm3; (15)Flash Point: 129.3 °C; (16)Enthalpy of Vaporization: 52.95 kJ/mol; (17)Boiling Point: 290.2 °C at 760 mmHg; (18)Vapour Pressure: 0.00211 mmHg at 25°C. 

Preparation of Ethanone,2-bromo-1-(3,5-dimethyl-1H-pyrazol-1-yl)-: This chemical can be prepared by 3,5-dimethyl-1H-pyrazole and bromoacetyl bromide. The reaction will need reagent Et3N, and the menstruum CH2Cl2. And the yield is about 87%. 

Uses of Ethanone,2-bromo-1-(3,5-dimethyl-1H-pyrazol-1-yl)-: It can react with phosphorous acid triethyl ester to produce diethyl[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]phosphonate. The reaction time is 2 hours, and the yield is about 90%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1cc(n(n1)C(=O)CBr)C
(2)InChI: InChI=1/C7H9BrN2O/c1-5-3-6(2)10(9-5)7(11)4-8/h3H,4H2,1-2H3
(3)InChIKey: IUWPRQGEQIIFCG-UHFFFAOYAA

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