Name: 2-BROMO-1-ETHOXYMETHYLIMIDAZOLE
SKU: 850429-54-8

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Basic Information

Molecular Structure:
CAS No.:	850429-54-8
Name:	2-BROMO-1-ETHOXYMETHYLIMIDAZOLE

Formula:	C₆H₉BrN₂O
Molecular Weight:	205.05
Synonyms:	2-Bromo-1-(ethoxymethyl)-1H-imidazole;2-Bromo-1-ethoxymethylimidazole;
Density:	1.52 g/cm³
Boiling Point:	271.4 °C at 760 mmHg
Flash Point:	117.9 °C
Solubility:	Very slightly soluble in water (11 g/L at 25°C).
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	27.05000
LogP:	1.63960

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Specification

The IUPAC name of 1H-Imidazole,2-bromo-1-(ethoxymethyl)- is 2-bromo-1-(ethoxymethyl)imidazole. With the CAS registry number 850429-54-8, it is also named as 2-Bromo-1-(ethoxymethyl)-1H-imidazole. The product's categories are Blocks; Bromides; Imidazoles. In addition, its molecular formula is C₆H₉BrN₂O and its molecular weight is 205.05.

The other characteristics of 1H-Imidazole,2-bromo-1-(ethoxymethyl)- can be summarized as: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 9.44; (6)ACD/BCF (pH 7.4): 9.52; (7)ACD/KOC (pH 5.5): 173.24; (8)ACD/KOC (pH 7.4): 174.57; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 27.05 Å²; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 43.41 cm³; (15)Molar Volume: 134.1 cm³; (16)Polarizability: 17.21×10^-24cm³; (17)Surface Tension: 41.4 dyne/cm; (18)Density: 1.52 g/cm³; (19)Flash Point: 117.9 °C; (20)Enthalpy of Vaporization: 50.96 kJ/mol; (21)Boiling Point: 271.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00647 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. You should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES: Brc1nccn1COCC
(2)InChI: InChI=1/C6H9BrN2O/c1-2-10-5-9-4-3-8-6(9)7/h3-4H,2,5H2,1H3
(3)InChIKey: FZLPPSCLJGMJCZ-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C6H9BrN2O/c1-2-10-5-9-4-3-8-6(9)7/h3-4H,2,5H2,1H3
(5)Std. InChIKey: FZLPPSCLJGMJCZ-UHFFFAOYSA-N