Name: 3-ETHYL-3H-IMIDAZOLE-4-CARBALDEHYDE
SKU: 842972-42-3

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Basic Information

Molecular Structure:
CAS No.:	842972-42-3
Name:	3-ETHYL-3H-IMIDAZOLE-4-CARBALDEHYDE
Article Data:	2

Formula:	C₆H₈N₂O
Molecular Weight:	124.142
Synonyms:	1-Ethyl-1H-imidazole-5-carbaldehyde;
Density:	1.1 g/cm³
Boiling Point:	299 °C at 760 mmHg
Flash Point:	134.6 °C
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	34.89000
LogP:	0.71550

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Specification

The 1H-Imidazole-5-carboxaldehyde, 1-ethyl- has the CAS registry number 842972-42-3. This chemical's molecular formula is C₆H₈N₂O and molecular weight is 124.14. What's more, its systematic name is 1-ethyl-1H-imidazole-5-carbaldehyde.

Physical properties of 1H-Imidazole-5-carboxaldehyde, 1-ethyl- are: (1)ACD/LogP: -0.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.27; (4)ACD/LogD (pH 7.4): -0.26; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.82; (8)ACD/KOC (pH 7.4): 17.27; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.89 Å²; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 35.32 cm³; (15)Molar Volume: 112.2 cm³; (16)Polarizability: 14×10^-24cm³; (17)Surface Tension: 40.5 dyne/cm; (18)Density: 1.1 g/cm³; (19)Flash Point: 134.6 °C; (20)Enthalpy of Vaporization: 53.89 kJ/mol; (21)Boiling Point: 299 °C at 760 mmHg; (22)Vapour Pressure: 0.00123 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1cncn1CC
(2)InChI: InChI=1S/C6H8N2O/c1-2-8-5-7-3-6(8)4-9/h3-5H,2H2,1H3
(3)InChIKey: VHWIECSRYTXFHX-UHFFFAOYSA-N