| Identification | More | [Name]
3,5-Dimethyl-4-iodopyrazole | [CAS]
2033-45-6 | [Synonyms]
3,5-DIMETHYL-4-IODO-1H-PYRAZOLE
3,5-DIMETHYL-4-IODOPYRAZOLE
4-IODO-3,5-DIMETHYL-1H-PYRAZOLE
4-IODO-3,5-DIMETHYLPYRAZOLE
LABOTEST-BB LT01148501
SALOR-INT L119644-1EA
3,5-dimethyl-4-iodo-pyrazol | [Molecular Formula]
C5H7IN2 | [MDL Number]
MFCD00040247 | [Molecular Weight]
222.03 | [MOL File]
2033-45-6.mol |
| Chemical Properties | Back Directory | [Appearance]
white crystalline chunks | [Melting point ]
136-140 °C | [Boiling point ]
297.3±35.0 °C(Predicted) | [density ]
1.920±0.06 g/cm3(Predicted) | [storage temp. ]
Keep in dark place,Sealed in dry,Room Temperature | [form ]
powder to crystal | [pka]
14.11±0.50(Predicted) | [color ]
White to Almost white | [Sensitive ]
Light Sensitive | [λmax]
223nm(EtOH)(lit.) | [InChI]
1S/C5H7IN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8) | [InChIKey]
MZZXIXHKDJNBJQ-UHFFFAOYSA-N | [SMILES]
Cc1n[nH]c(C)c1I | [CAS DataBase Reference]
2033-45-6(CAS DataBase Reference) |
| Safety Data | Back Directory | [Symbol(GHS) ]
 
GHS05,GHS07 | [Signal word ]
Danger | [Hazard statements ]
H315-H318-H335 | [Precautionary statements ]
P280-P302+P352-P305+P351+P338+P310 | [Hazard Codes ]
Xi | [Risk Statements ]
R37/38:Irritating to respiratory system and skin .
R41:Risk of serious damage to eyes. | [Safety Statements ]
S24/25:Avoid contact with skin and eyes .
S39:Wear eye/face protection .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . | [WGK Germany ]
3 | [RTECS ]
UQ6517000 | [HazardClass ]
IRRITANT | [HS Code ]
29331990 | [Storage Class]
11 - Combustible Solids | [Hazard Classifications]
Eye Dam. 1
Skin Irrit. 2
STOT SE 3 | [Toxicity]
mouse,LD50,intraperitoneal,550mg/kg (550mg/kg),Farmakologiya i Toksikologiya Vol. 25, Pg. 27, 1962. |
| Hazard Information | Back Directory | [Chemical Properties]
white crystalline chunks | [Synthesis]
In a 250 mL round bottom flask, 3,5-dimethyl-1H-pyrazole (0.5 g, 5 mmol), iodine (I2, 0.79 g, 30 mmol) and ceric ammonium nitrate (CAN, 1.71 g, 3 mmol) were dissolved in 70 mL of acetonitrile (CH3CN). The reaction mixture was stirred at room temperature for 16 hours. After completion of the reaction, the solvent was removed by rotary evaporator. The residue was dissolved in ethyl acetate (AcOEt) and washed sequentially with 10% aqueous sodium thiosulfate (Na2S2O3) and saturated saline. The aqueous phase was extracted once more with ethyl acetate, all organic phases were combined, dried over anhydrous sodium sulfate (Na2SO4), filtered and concentrated to dryness to afford 1.15 g (100% yield) of crude 4-iodo-3,5-dimethyl-1H-pyrazole, which was used in the subsequent reaction without further purification.LC-MS (MH+): 223. | [References]
[1] Patent: WO2006/128692, 2006, A2. Location in patent: Page/Page column 76
[2] Canadian Journal of Chemistry, 1992, vol. 70, # 4, p. 1121 - 1128
[3] Tetrahedron Letters, 2005, vol. 46, # 40, p. 6833 - 6837
[4] Tetrahedron Letters, 2001, vol. 42, # 5, p. 863 - 865
[5] Synthesis, 2001, # 11, p. 1711 - 1715 |
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