4-Iodo-3,5-dimethyl-1H-pyrazole
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4-Iodo-3,5-dimethyl-1H-pyrazole
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CAS No:
2033-45-6
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Formula:
C5H7IN2
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Chemical Name:
4-Iodo-3,5-dimethyl-1H-pyrazole
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Synonyms:
1H-Pyrazole,4-iodo-3,5-dimethyl-;Pyrazole,4-iodo-3,5-dimethyl-;4-Iodo-3,5-dimethyl-1H-pyrazole;4-Iodo-3,5-dimethylpyrazole;NSC 100887;3,5-Dimethyl-4-iodopyrazole;3,5-Dimethyl-4-iodo-1H-pyrazole
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CAS No:
Characteristics
28.7
1.7
pale white crystal powder
1.9±0.1 g/cm3
137 °C
203.2°C at 760 mmHg
133.6±25.9 °C
1.634
0.00241mmHg at 25°C
Safety Information
IRRITANT
NONH for all modes of transport
3
37/38-41
24/25-39-26
UQ6517000
Xi
P261-P280-P305 + P351 + P338
H315-H318-H335
|Danger|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 40 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-Iodo-3,5-dimethyl-1H-pyrazole Use and Manufacturing
In a 250 ml reaction vessel, 3, 5-dimethyl-1 H-pyrazole x51 (0.5 g, 5 mmol), I2 (0.79 g, 30 mmol) and CAN (1.71 g, 3 mmol) are dissolved in 70 ml of CH3CN and stirred at room temperature for 16 h. The solvent is evaporated, the residue dissolved in AcOEt and washed with a 10 percent aqueous solution of Na2S2U3 and brine. The aqueous phase is re- extracted with AcOEt and the combined organic phases are dried over Na2SO4, filtered and concentrated to dryness to afford 1.15 g (100 percent) of crude 4-iodo-3, 5-dimethyl-1 H- pyrazole x52, which is used in the next step without further purification.LC-MS (MH(a) 2-(2-((3, 5-dimethyi- I H-pyrazoi-4-yl)(hydroxy)methyi)benzofimran•-5-yl)N•-((2, 4- diniethyiphenyl)(phenyl)methyi)acetamide: A solution of MS (32.76g, I 46mniol) in CH3CN (200 niL) was added dropwise to a solution of 3, 5—dimethyl-1H-pyrazole (lOg, lO4rnmoi) hi CI-I3CN (100 niL). After the addition, the mixture was stirred overnight at it. After completion of the reaction, the mixture was filtered. The filtrate was concentrated and reerystahzed inCH3CN. The white solid was collected (18.73g, yield 81.6percent) and carried through without further purification. LCMS (011): 223.7 [M-F-H] Rt : 1.74 nun. LCMS purity: 91.08percent (254nni).
Computed Properties
Molecular Weight:222.03
XLogP3:1.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Exact Mass:221.96540
Monoisotopic Mass:221.96540
Topological Polar Surface Area:28.7
Heavy Atom Count:8
Complexity:86.5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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