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| CAS No.: | 25016-11-9 |
|---|---|
| Name: | 1-Methyl-1H-pyrazole-4-carbaldehyde |
| Molecular Structure: | |
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| Formula: | C5H6N2O |
| Molecular Weight: | 110.115 |
| Synonyms: | Pyrazole-4-carboxaldehyde,1-methyl- (6CI,8CI);1-Methyl-1H-pyrazole-4-carboxaldehyde;1-Methyl-4-formylpyrazole;1-Methyl-4-pyrazolecarboxaldehyde;4-Formyl-1-methylpyrazole; |
| EINECS: | 627-692-2 |
| Density: | 1.14 g/cm3 |
| Melting Point: | 29-34 °C |
| Boiling Point: | 218.9 °C at 760 mmHg |
| Flash Point: | 86.2 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 37/38-41-43 |
| Safety: | 26-36/37/39 |
| PSA: | 34.89000 |
| LogP: | 0.23260 |
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Specification
The IUPAC name of 1H-Pyrazole-4-carboxaldehyde,1-methyl- is 1-methylpyrazole-4-carbaldehyde. With the CAS registry number 25016-11-9, it is also named as Pyrazole-4-carboxaldehyde, 1-methyl-. The product's categories are Aldehydes; Pyrazoles & Triazoles; Building Blocks; Heterocyclic Building Blocks; Pyrazoles.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.41; (4)ACD/LogD (pH 7.4): -0.41; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.23; (8)ACD/KOC (pH 7.4): 14.23; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1 ; (12)Index of Refraction: 1.552; (13)Molar Refractivity: 30.71 cm3; (14)Molar Volume: 96 cm3; (15)Polarizability: 12.17×10-24 cm3; (16)Surface Tension: 42 dyne/cm; (17)Flash Point: 86.2 °C; (18)Enthalpy of Vaporization: 45.53 kJ/mol; (19)Boiling Point: 218.9 °C at 760 mmHg; (20)Vapour Pressure: 0.123 mmHg at 25°C; (21)Rotatable Bond Count: 1; (22)Exact Mass: 110.048013; (23)MonoIsotopic Mass: 110.048013; (24)Topological Polar Surface Area: 34.9; (25)Heavy Atom Count: 8; (26)Complexity: 94.4.
Preparation of 1H-Pyrazole-4-carboxaldehyde,1-methyl-: It can be obtained by methylhydrazine and methanetricarbaldehyde. This reaction needs reagent HCl and solvent methanol at ambient temperature. The reaction time is 16 hours. The yield is 95%.
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Uses of 1H-Pyrazole-4-carboxaldehyde,1-methyl-: It can react with (4-nitro-phenyl)-acetic acid to get 1-methyl-4-(p-nitrostyryl)pyrazole. This reaction needs reagent piperidine at temperature of 150 °C. The reaction time is 5 hours. The yield is 69%.
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When you are using this chemical, please be cautious about it as the following:
It is not only irritating to respiratory system and skin, but also has serious damage to the eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=Cc1cnn(c1)C
2. InChI:InChI=1/C5H6N2O/c1-7-3-5(4-8)2-6-7/h2-4H,1H3
3. InChIKey:MYFZXSOYJVWTBL-UHFFFAOYAL
4. Std. InChI:InChI=1S/C5H6N2O/c1-7-3-5(4-8)2-6-7/h2-4H,1H3
5. Std. InChIKey:MYFZXSOYJVWTBL-UHFFFAOYSA-N