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CAS No.: | 5744-56-9 |
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Name: | 1,3-Dimethylpyrazole-5-carboxylic acid |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C6H8N2O2 |
Molecular Weight: | 140.142 |
Synonyms: | 1,3-Dimethyl-5-carboxypyrazole;1,3-Dimethylpyrazole-5-carboxylic acid;2,5-Dimethyl-2H-pyrazole-3-carboxylic acid;1,3-Dimethyl-1H-pyrazole-5-carboxylic acid;Pyrazole-5-carboxylicacid, 1,3-dimethyl- (6CI,7CI,8CI);1,3-dimethyl-1H-pyrazole-5-carboxylic acid;1H-Pyrazole-5-carboxylic acid, 1,3-dimethyl-; |
Density: | 1.28 g/cm3 |
Melting Point: | 209-211 °C |
Boiling Point: | 302.4 °C at 760 mmHg |
Flash Point: | 136.7 °C |
Hazard Symbols: | Xn |
Risk Codes: | 36/37/38-22 |
Safety: | 26-36/37/39-22 |
PSA: | 55.12000 |
LogP: | 0.42670 |
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The 1,3-Dimethylpyrazole-5-carboxylic acid, with the CAS registry number 5744-56-9, has the systematic name of 1,3-dimethyl-1H-pyrazole-5-carboxylic acid. It belongs to the following product categories: Carboxylic Acids; Pyrazoles & Triazoles; Pyrazole; Heterocycle; Carboxylic Acids. And the molecular formula of this chemical is C6H8N2O2.
The physical properties of 1,3-Dimethylpyrazole-5-carboxylic acid are as following: (1)ACD/LogP: 0.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.01; (4)ACD/LogD (pH 7.4): -2.82; (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: 1.575; (14)Molar Refractivity: 35.98 cm3; (15)Molar Volume: 108.7 cm3; (16)Polarizability: 14.26×10-24cm3; (17)Surface Tension: 44.7 dyne/cm; (18)Density: 1.28 g/cm3; (19)Flash Point: 136.7 °C; (20)Enthalpy of Vaporization: 57.3 kJ/mol; (21)Boiling Point: 302.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000438 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful if swallowed. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cc(nn1C)C
(2)InChI: InChI=1/C6H8N2O2/c1-4-3-5(6(9)10)8(2)7-4/h3H,1-2H3,(H,9,10)
(3)InChIKey: QRWZFUBHOQWUGH-UHFFFAOYAJ