1-Methyl-1H-imidazol-5-yl isocyanate supplier

Name
1-Methyl-1H-imidazol-5-yl isocyanate
EINECS
CAS No. 499770-99-9
Density 1.22 g/cm³
Solubility
Melting Point 40.5℃
Formula C₅H₅N₃O
Boiling Point 263.1 °C at 760 mmHg
Molecular Weight 123.1127
Flash Point 112.9 °C
Transport Information
Appearance
Safety
Risk Codes Xn:Harmful;
Molecular Structure
Hazard Symbols R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
Synonyms 1H-Imidazole, 5-isocyanato-1-methyl-;
PSA 47.25000
LogP 0.38740

1-Methyl-1H-imidazol-5-yl isocyanate Specification

The 1-Methyl-1H-imidazol-5-yl isocyanate, with the CAS registry number 499770-99-9, is also known as 1H-Imidazole, 5-isocyanato-1-methyl-. It belongs to the product category of Aminetertiary. This chemical's molecular formula is C₅H₅N₃O and molecular weight is 123.1127. What's more, its systematic name is called 5-Isocyanato-1-methyl-1H-imidazole.

Physical properties about 1-Methyl-1H-imidazol-5-yl isocyanate are: (1)ACD/LogP: 0.15; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.15; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 13.55; (7)ACD/KOC (pH 7.4): 28.5; (8)#H bond acceptors: 4; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 47.25 Å²; (12)Index of Refraction: 1.584; (13)Molar Refractivity: 33.76 cm³; (14)Molar Volume: 100.8 cm³; (15)Polarizability: 13.38×10^-24cm³; (16)Surface Tension: 47.1 dyne/cm; (17)Density: 1.22 g/cm³; (18)Flash Point: 112.9 °C; (19)Enthalpy of Vaporization: 50.1 kJ/mol; (20)Boiling Point: 263.1 °C at 760 mmHg; (21)Vapour Pressure: 0.0105 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C=N\c1cncn1C
(2) InChI: InChI=1/C5H5N3O/c1-8-3-6-2-5(8)7-4-9/h2-3H,1H3
(3) InChIKey: IPPSQWDVJQVAJK-UHFFFAOYAG

Product Name

1-Methyl-1H-imidazol-5-yl isocyanate

1-Methyl-1H-imidazol-5-yl isocyanate Specification

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