Methyl 1H-pyrazole-4-carboxylate supplier

Name
Methyl 1H-pyrazole-4-carboxylate
EINECS
CAS No. 51105-90-9
Article Data2
CAS DataBase
Density 1.275 g/cm³
Solubility
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
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Methyl 4-pyrazolecarboxylate;1H-pyrazole-4-carboxylic acid, methyl ester;Pyrazole-4-carboxylic acid methyl ester;
PSA 54.98000
LogP 0.19630

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

Product Name

Methyl 1H-pyrazole-4-carboxylate

Methyl 1H-pyrazole-4-carboxylate Specification

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