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CAS No.: | 16034-46-1 |
---|---|
Name: | 1-Methyl-1H-pyrazole-5-carboxylic acid |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C5H6N2O2 |
Molecular Weight: | 126.115 |
Synonyms: | Pyrazole-5-carboxylicacid, 1-methyl- (6CI,8CI);1-Methyl-5-pyrazolecarboxylic acid;N-Methylpyrazole-3-carboxylic acid; |
Density: | 1.34 g/cm3 |
Melting Point: | 223.5-224.5 °C |
Boiling Point: | 306.9 °C at 760 mmHg |
Flash Point: | 139.4 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 37/39-26 |
PSA: | 55.12000 |
LogP: | 0.11830 |
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The 1H-Pyrazole-5-carboxylicacid, 1-methyl-, with the CAS registry number 16034-46-1, is also known as 1-Methyl-5-pyrazolecarboxylic acid. It belongs to the product categories of Carboxylic Acids; Pyrazoles & Triazoles; Carboxy; Building Blocks; Pyrazole; Carboxylic Acids; Pyrazoles & Triazoles. This chemical's molecular formula is C5H6N2O2 and molecular weight is 126.11. What's more, its systematic name is 1-methyl-1H-pyrazole-5-carboxylic acid.
Physical properties of 1H-Pyrazole-5-carboxylicacid, 1-methyl- are: (1)ACD/LogP: -0.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.54; (4)ACD/LogD (pH 7.4): -3.28; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 31.56 cm3; (15)Molar Volume: 93.4 cm3; (16)Polarizability: 12.51×10-24cm3; (17)Surface Tension: 51.4 dyne/cm; (18)Density: 1.34 g/cm3; (19)Flash Point: 139.4 °C; (20)Enthalpy of Vaporization: 57.8 kJ/mol; (21)Boiling Point: 306.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000326 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccnn1C
(2)Std. InChI: InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)
(3)Std. InChIKey: JREJQAWGQCMSIY-UHFFFAOYSA-N