Name: Oxazole, 2-bromo- (9CI)
SKU: 125533-82-6

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Basic Information

Molecular Structure:
CAS No.:	125533-82-6
Name:	Oxazole, 2-bromo- (9CI)
Article Data:	2

Formula:	C₃H₂BrNO
Molecular Weight:	147.959
Synonyms:	2-bromo-1,3-oxazole;
Density:	1.812 g/cm³
Boiling Point:	166.198 °C at 760 mmHg
Flash Point:	54.315 °C
Appearance:	Brown to grey crystalline powder
PSA:	26.03000
LogP:	1.43710

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Specification

The Oxazole, 2-bromo-, with the CAS registry number 125533-82-6, has the systematic name of 2-bromo-1,3-oxazole. It belongs to the product category of Halide. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₃H₂BrNO.

The characteristics of Oxazole, 2-bromo- are as followings: (1)ACD/LogP: 1.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 6; (6)ACD/BCF (pH 7.4): 6; (7)ACD/KOC (pH 5.5): 128; (8)ACD/KOC (pH 7.4): 128; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.03 Å²; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 24.334 cm³; (15)Molar Volume: 81.637 cm³; (16)Polarizability: 9.647×10^-24cm³; (17)Surface Tension: 40.464 dyne/cm; (18)Density: 1.812 g/cm³; (19)Flash Point: 54.315 °C; (20)Enthalpy of Vaporization: 38.612 kJ/mol; (21)Boiling Point: 166.198 °C at 760 mmHg; (22)Vapour Pressure: 2.377 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1ncco1
(2)InChI: InChI=1/C3H2BrNO/c4-3-5-1-2-6-3/h1-2H
(3)InChIKey: YCHPNSOKVRTPES-UHFFFAOYAK