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1-Methyl-1H-imidazole-5-carboxylic acid

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Name

1-Methyl-1H-imidazole-5-carboxylic acid

EINECS N/A
CAS No. 41806-40-0 Density 1.349 g/cm3
PSA 55.12000 LogP 0.11830
Solubility N/A Melting Point 247 °C
Formula C5H6N2O2 Boiling Point 399.057 °C at 760 mmHg
Molecular Weight 126.115 Flash Point 195.143 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 41806-40-0 (1-Methyl-1H-imidazole-5-carboxylic acid) Hazard Symbols IrritantXi
Synonyms

1-Methylimidazole-5-carboxylic acid;3-Methyl-3H-imidazole-4-carboxylic acid;Imidazole-5-carboxylicacid, 1-methyl- (6CI);1H-Imidazole-5-carboxylicacid, 1-methyl-;

Article Data 11

1-Methyl-1H-imidazole-5-carboxylic acid Specification

1-Methyl-1H-imidazole-5-carboxylic acid is an organic compound with the formula C5H6N2O2, and its systematic name is the same with the product name. With the CAS registry number 41806-40-0, it is also named as 1H-Imidazole-5-carboxylicacid, 1-methyl-. It belongs to the product categories of Blocks; Carboxes; Imidazoles; Carboxylic Acids; Imidazoles & Benzimidazoles. In addition, the molecular weight is 126.11.

Physical properties of 1-Methyl-1H-imidazole-5-carboxylic acid are: (1)ACD/LogP: 0.407; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.99; (4)ACD/LogD (pH 7.4): -2.55; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 55.12 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 31.563 cm3; (15)Molar Volume: 93.455 cm3; (16)Polarizability: 12.513×10-24cm3; (17)Surface Tension: 51.45 dyne/cm; (18)Density: 1.349 g/cm3; (19)Flash Point: 195.143 °C; (20)Enthalpy of Vaporization: 68.519 kJ/mol; (21)Boiling Point: 399.057 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cncn1C
(2)Std. InChI: InChI=1S/C5H6N2O2/c1-7-3-6-2-4(7)5(8)9/h2-3H,1H3,(H,8,9)
(3)Std. InChIKey: PBEDVTDUVXFSMW-UHFFFAOYSA-N

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