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Methyl 1H-pyrazole-4-carboxylate

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Name

Methyl 1H-pyrazole-4-carboxylate

EINECS N/A
CAS No. 51105-90-9 Density 1.275 g/cm3
PSA 54.98000 LogP 0.19630
Solubility N/A Melting Point 145-146℃
Formula C5H6N2O2 Boiling Point 271.136 °C at 760 mmHg
Molecular Weight 126.115 Flash Point 117.779 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 51105-90-9 (Methyl 1H-pyrazole-4-carboxylate) Hazard Symbols N/A
Synonyms

Methyl 4-pyrazolecarboxylate;1H-pyrazole-4-carboxylic acid, methyl ester;Pyrazole-4-carboxylic acid methyl ester;

Article Data 2

Methyl 1H-pyrazole-4-carboxylate Specification

The Methyl 1H-pyrazole-4-carboxylate, with the CAS registry number 51105-90-9, is also called 1H-pyrazole-4-carboxylic acid, methyl ester. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C5H6N2O2.

The characteristics of Methyl 1H-pyrazole-4-carboxylate are as followings: (1)ACD/LogP: 0.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34; (8)ACD/KOC (pH 7.4): 34; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.98 Å2; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 30.55 cm3; (15)Molar Volume: 98.872 cm3; (16)Polarizability: 12.111×10-24cm3; (17)Surface Tension: 52.29 dyne/cm; (18)Density: 1.275 g/cm3; (19)Flash Point: 117.779 °C; (20)Enthalpy of Vaporization: 50.935 kJ/mol; (21)Boiling Point: 271.136 °C at 760 mmHg; (22)Vapour Pressure: 0.007 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)c1cnnc1
(2)InChI: InChI=1/C5H6N2O2/c1-9-5(8)4-2-6-7-3-4/h2-3H,1H3,(H,6,7)
(3)InChIKey: VFTZKSMAJVLWOV-UHFFFAOYAT

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