Name: 1H-Imidazole-2-carboxaldehyde,1-ethyl-(9CI)
SKU: 111851-98-0

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Basic Information

Molecular Structure:
CAS No.:	111851-98-0
Name:	1H-Imidazole-2-carboxaldehyde,1-ethyl-(9CI)
Article Data:	13

Formula:	C₆H₈N₂O
Molecular Weight:	124.142
Synonyms:	1-Ethyl-1H-imidazole-2-carboxaldehyde;1-Ethylimidazole-2-carboxaldehyde;N-Ethyl-2-imidazolecarboxaldehyde;
Density:	1.106 g/cm³
Boiling Point:	257.289 °C at 760 mmHg
Flash Point:	109.405 °C
PSA:	34.89000
LogP:	0.71550

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Specification

The 1H-Imidazole-2-carboxaldehyde, 1-ethyl-, with the CAS registry number 111851-98-0, is also known as 1-Ethylimidazole-2-carbaldehyde. It belongs to the product category of Aminetertiary. This chemical's molecular formula is C₆H₈N₂O and molecular weight is 124.142. What's more, its systematic name is 1-Ethyl-1H-imidazole-2-carbaldehyde.

Physical properties about 1H-Imidazole-2-carboxaldehyde, 1-ethyl- are: (1)ACD/LogP: 0.84; (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): 36; (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: 1.542; (14)Molar Refractivity: 35.321 cm³; (15)Molar Volume: 112.263 cm³; (16)Polarizability: 14.002×10^-24 cm³; (17)Surface Tension: 40.518 dyne/cm; (18)Density: 1.106 g/cm³; (19)Flash Point: 109.405 °C; (20)Enthalpy of Vaporization: 49.484 kJ/mol; (21)Boiling Point: 257.289 °C at 760 mmHg; (22)Vapour Pressure: 0.015 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CCn1ccnc1C=O
(2) InChI: InChI=1/C6H8N2O/c1-2-8-4-3-7-6(8)5-9/h3-5H,2H2,1H3
(3) InChIKey: JINZWCUGPDJTNB-UHFFFAOYAG