Name: 5-chloro-1-Methyl-1H-pyrazole-4-carbaldehyde
SKU: 117007-77-9

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Basic Information

Molecular Structure:
CAS No.:	117007-77-9
Name:	5-chloro-1-Methyl-1H-pyrazole-4-carbaldehyde
Article Data:	7

Formula:	C₅H₅ClN₂O
Molecular Weight:	144.56
Synonyms:	1H-Pyrazole-4-carboxaldehyde,5-chloro-1-methyl;5-chloro-1-methyl-1H-pyrazole-4-carbaldehyde;5-chloro-1-methyl-1H-pyrazol-4-carbaldehyde;5-CHLORO-4-FORMYL-1-METHYL-1H-PYRAZOLE;5-Chloro-1-methylpyrazole-4-carboxaldehyde;
Density:	1.37 g/cm³
Boiling Point:	241.477 °C at 760 mmHg
Flash Point:	99.842 °C
PSA:	34.89000
LogP:	0.88600

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Specification

The 1H-Pyrazole-4-carboxaldehyde, 5-chloro-1-methyl- has CAS registry number 117007-77-9. This chemical's molecular formula is C₅H₅ClN₂O and molecular weight is 144.56. What's more, its systematic name is 5-chloro-1-methyl-1H-pyrazole-4-carbaldehyde.

Physical properties of 1H-Pyrazole-4-carboxaldehyde, 5-chloro-1-methyl- are: (1)ACD/LogP: -0.14; (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: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 34.89 Å²; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 35.312 cm³; (15)Molar Volume: 105.484 cm³; (16)Polarizability: 13.999×10^-24cm³; (17)Surface Tension: 45.178 dyne/cm; (18)Density: 1.37 g/cm³; (19)Flash Point: 99.842 °C; (20)Enthalpy of Vaporization: 47.843 kJ/mol; (21)Boiling Point: 241.477 °C at 760 mmHg; (22)Vapour Pressure: 0.036 mmHg at 25°C.

Preparation: this chemical1H-Pyrazole-4-carboxaldehyde, 5-chloro-1-methyl- can be prepared by N,N-dimethyl-formamide and 2-methyl-2,4-dihydro-pyrazol-3-one by heating. This reaction will need reagent POCl₃. The yield is about 72%.

1H-Pyrazole-4-carboxaldehyde, 5-chloro-1-methyl- can be prepared by N,N-dimethyl-formamide and 2-methyl-2,4-dihydro-pyrazol-3-one by heating

Uses of 1H-Pyrazole-4-carboxaldehyde, 5-chloro-1-methyl-: it can be used to produce 5-azido-1-methyl-1H-pyrazole-4-carbaldehyde at the temperature of 60°C. It will need reagent NaN₃ and solvent dimethylsulfoxide with the reaction time of 30 hours. The yield is about 85%.

1H-Pyrazole-4-carboxaldehyde, 5-chloro-1-methyl- can be used to produce 5-azido-1-methyl-1H-pyrazole-4-carbaldehyde at the temperature of 60°C

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1cnn(C)c1Cl
(2)Std. InChI: InChI=1S/C5H5ClN2O/c1-8-5(6)4(3-9)2-7-8/h2-3H,1H3
(3)Std. InChIKey: BRTDPKPJDXNQEX-UHFFFAOYSA-N