| Identification | More | [Name]
4-(1H-1,2,4-TRIAZOL-1-YL)BENZALDEHYDE | [CAS]
27996-86-7 | [Synonyms]
4-[1,2,4]TRIAZOL-1-YL-BENZALDEHYDE
4-(1H-1,2,4-TRIAZOL-1-YL)BENZALDEHYDE
4-(1H-1,2,4-TRIAZOL-1-YL)BENZENECARBALDEHYDE
BUTTPARK 95\50-81
4-(1h-1,2,4-triazol-1-yl)benzaldehyde, 95+%
4-[1,2,4]TRIAZOL-1-YL-BENZALDEHYDE, 95+% | [Molecular Formula]
C9H7N3O | [MDL Number]
MFCD02681969 | [Molecular Weight]
173.17 | [MOL File]
27996-86-7.mol |
| Chemical Properties | Back Directory | [Melting point ]
147 °C | [Boiling point ]
369.2±44.0 °C(Predicted) | [density ]
1.25±0.1 g/cm3(Predicted) | [storage temp. ]
under inert gas (nitrogen or Argon) at 2-8°C | [solubility ]
slightly sol. in Methanol | [form ]
powder to crystal | [pka]
1.94±0.10(Predicted) | [color ]
Light orange to Yellow to Green | [InChI]
InChI=1S/C9H7N3O/c13-5-8-1-3-9(4-2-8)12-7-10-6-11-12/h1-7H | [InChIKey]
TVEJNWMWDIXPAX-UHFFFAOYSA-N | [SMILES]
C(=O)C1=CC=C(N2C=NC=N2)C=C1 | [CAS DataBase Reference]
27996-86-7(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
22-36/37/38 | [Safety Statements ]
S22:Do not breathe dust .
S24/25:Avoid contact with skin and eyes . | [Hazard Note ]
Irritant | [HazardClass ]
IRRITANT | [HS Code ]
2913000090 |
| Hazard Information | Back Directory | [Synthesis]
GENERAL METHOD: A mixture of 4-fluorobenzaldehyde (10 mmol) and 1,2,4-triazole (10 mmol) was dissolved in anhydrous N,N-dimethylformamide (DMF, 20 mL). Potassium carbonate (K2CO3, 12 mmol) was added to the above stirred solution in portions over 15 minutes. The reaction mixture was stirred at 110°C for 10-12 hours. After completion of the reaction, the heating was stopped and the potassium carbonate was removed by filtration. The filtrate was extracted with ethyl acetate (3 x 15 mL). The organic layers were combined, washed with water (3 x 15 mL), dried over anhydrous sodium sulfate and concentrated under reduced pressure to give the crude product. The crude product was purified by silica gel column chromatography (60-120 mesh) with the eluent of methanol:chloroform (1:99, v/v) to obtain the target compound 4-(1-1,2,4-triazolyl)benzaldehyde. | [References]
[1] European Journal of Medicinal Chemistry, 2009, vol. 44, # 7, p. 2930 - 2935
[2] European Journal of Medicinal Chemistry, 2011, vol. 46, # 9, p. 4302 - 4310
[3] Patent: US2012/329649, 2012, A1. Location in patent: Page/Page column 72
[4] Patent: US2014/171314, 2014, A1. Location in patent: Page/Page column
[5] Patent: WO2014/100163, 2014, A1. Location in patent: Page/Page column 131 |
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