CAS No.112758-40-4,3-METHYL-1H-PYRAZOLE-4-CARBALDEHYDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	112758-40-4
Name:	3-METHYL-1H-PYRAZOLE-4-CARBALDEHYDE
Article Data:	1

Formula:	C₅H₆N₂O
Molecular Weight:	110.115
Synonyms:	5-Methyl-1H-pyrazole-4-carboxaldehyde;3-Methylpyrazole-4-carboxaldehyde;
Density:	1.238 g/cm³
Melting Point:	107-108.5°C
Boiling Point:	295.907 °C at 760 mmHg
Flash Point:	137.183 °C
Hazard Symbols:	Xi
Risk Codes:	Xi:Irritant; "> Xi:Irritant;
Safety:	26-37
PSA:	45.75000
LogP:	0.53060

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Specification

The 1H-Pyrazole-4-carboxaldehyde,3-methyl-, with its CAS registry number 112758-40-4, has the systematic name of 5-methyl-1H-pyrazole-4-carbaldehyde. And it has the molecular formula of C₅H₆N₂O and the molecular weight of 110.11. Besides, it belongs the product categories which include Aldehydes; Pyrazoles & Triazoles; Pyrazoles & Triazoles. In addition, it is irritant which may cause inflammation to the skin or other mucous membranes.

The characteristics of 1H-Pyrazole-4-carboxaldehyde,3-methyl- are as follows: (1)ACD/LogP: 0.20; (2)\# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.2; (4)ACD/LogD (pH 7.4): 0.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 30.57; (8)ACD/KOC (pH 7.4): 30.57; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 34.89 Å²; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 30.35 cm³; (15)Molar Volume: 88.9 cm³; (16)Polarizability: 12.03×10^-24cm³; (17)Surface Tension: 56.4 dyne/cm; (18)Density: 1.238 g/cm³; (19)Flash Point: 137.2 °C; (20)Enthalpy of Vaporization: 53.56 kJ/mol; (21)Boiling Point: 295.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00148 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:O=Cc1cnnc1C
(2)InChI:InChI=1/C5H6N2O/c1-4-5(3-8)2-6-7-4/h2-3H,1H3,(H,6,7)
(3)InChIKey:NWDMGTFNIOCVDU-UHFFFAOYAM
(4)Std. InChI:InChI=1S/C5H6N2O/c1-4-5(3-8)2-6-7-4/h2-3H,1H3,(H,6,7)
(5)Std. InChIKey:NWDMGTFNIOCVDU-UHFFFAOYSA-N