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3920-50-1

Basic Information
CAS No.: 3920-50-1
Name: 2H-PYRAZOLE-3-CARBALDEHYDE
Article Data: 1
Molecular Structure:
Molecular Structure of 3920-50-1 (2H-PYRAZOLE-3-CARBALDEHYDE)
Formula: C4H4N2O
Molecular Weight: 96.0886
Synonyms: Pyrazolyl-3-carboxaldehyde;3-Formylpyrazole;Pyrazole-3-carboxaldehyde (8CI);1H-Pyrazole-3-carboxaldehyde;Pyrazol-3-carbaldehyde;
Density: 1.323 g/cm3
Melting Point: 142-144 °C
Boiling Point: 299.984 °C at 760 mmHg
Flash Point: 139.672 °C
Hazard Symbols: IrritantXi
Risk Codes: 22-37/38-41
Safety: 26-36/39
PSA: 45.75000
LogP: 0.22220
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Specification

1H-Pyrazole-3-carbaldehyde is an organic compound with the formula C4H4N2O, and its systematic name is the same with the product name. With the CAS registry number 3920-50-1, it is also named as Pyrazol-3-carbaldehyde. In addition, the molecular weight is 96.09.

Physical properties of 1H-Pyrazole-3-carbaldehyde are: (1)ACD/LogP: -0.461; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.46; (4)ACD/LogD (pH 7.4): -0.46; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 13.37; (8)ACD/KOC (pH 7.4): 13.37; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.75 Å2; (13)Index of Refraction: 1.62; (14)Molar Refractivity: 25.53 cm3; (15)Molar Volume: 72.646 cm3; (16)Polarizability: 10.121×10-24cm3; (17)Surface Tension: 64.77 dyne/cm; (18)Density: 1.323 g/cm3; (19)Flash Point: 139.672 °C; (20)Enthalpy of Vaporization: 54.002 kJ/mol; (21)Boiling Point: 299.984 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.

Uses of 1H-Pyrazole-3-carbaldehyde: it can be used to produce 2-(2H-pyrazol-3-ylmethylene)-indan-1,3-dione by heating. It will need reagent piperidine and solvent ethanol with the reaction time of 1.5 hours. The yield is about 68%.

1H-Pyrazole-3-carbaldehyde can be used to produce 2-(2H-pyrazol-3-ylmethylene)-indan-1,3-dione by heating

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1ccnn1
(2)Std. InChI: InChI=1S/C4H4N2O/c7-3-4-1-2-5-6-4/h1-3H,(H,5,6)
(3)Std. InChIKey: ICFGFAUMBISMLR-UHFFFAOYSA-N