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Basic Information
CAS No.: 117860-56-7
Name: 5-(METHOXYCARBONYL)-1-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID
Article Data: 3
Molecular Structure:
Molecular Structure of 117860-56-7 (5-(METHOXYCARBONYL)-1-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID)
Formula: C7H8N2O4
Molecular Weight: 184.15
Synonyms: 5-(Methoxycarbonyl)-1-methyl-1H-pyrazole-3-carboxylic acid;5-(Methoxycarbonyl)-1-methylpyrazole-3-carboxylic acid;5-Carbomethoxy-1-methyl pyrazole3-carboxylic acid;
Density: 1.429 g/cm3
Boiling Point: 385.776 °C at 760 mmHg
Flash Point: 187.111 °C
PSA: 81.42000
LogP: -0.09510
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Specification

The 1H-Pyrazole-3,5-dicarboxylicacid, 1-methyl-, 5-methyl ester with CAS registry number of 117860-56-7 is also known as 5-Carbomethoxy-1-methyl pyrazole3-carboxylic acid. The systematic name is 5-(Methoxycarbonyl)-1-methyl-1H-pyrazole-3-carboxylic acid. In addition, the formula is C7H8N2O4 and the molecular weight is 184.15.

Physical properties about 1H-Pyrazole-3,5-dicarboxylicacid, 1-methyl-, 5-methyl ester are: (1)ACD/LogP: 1.66; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 6; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 3; (9)Index of Refraction: 1.579; (10)Molar Refractivity: 42.837 cm3; (11)Molar Volume: 128.841 cm3; (12)Surface Tension: 51.315 dyne/cm; (13)Density: 1.429 g/cm3; (14)Flash Point: 187.111 °C; (15)Enthalpy of Vaporization: 66.938 kJ/mol; (16)Boiling Point: 385.776 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(OC)c1cc(nn1C)C(O)=O
2. InChI: InChI=1/C7H8N2O4/c1-9-5(7(12)13-2)3-4(8-9)6(10)11/h3H,1-2H3,(H,10,11)
3. InChIKey: VMNNEPAQHIMLFM-UHFFFAOYAI
4. Std. InChI: InChI=1S/C7H8N2O4/c1-9-5(7(12)13-2)3-4(8-9)6(10)11/h3H,1-2H3,(H,10,11)
5. Std. InChIKey: VMNNEPAQHIMLFM-UHFFFAOYSA-N