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Name |
5-Isoxazolecarboxaldehyde,3-bromo- |
EINECS | N/A |
CAS No. | 220780-57-4 | Density | 1.886 g/cm3 |
PSA | 43.10000 | LogP | 1.24960 |
Solubility | N/A | Melting Point |
N/A |
Formula | C4H2BrNO2 | Boiling Point | 276.4 °C at 760 mmHg |
Molecular Weight | 175.969 | Flash Point | 121 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-Bromo-5-isoxazolecarboxaldehyde; |
Article Data | 3 |
The 5-Isoxazolecarboxaldehyde,3-bromo-, with the CAS registry number of 220780-57-4, is also known as 3-Bromo-5-isoxazolecarboxaldehyde. This chemical's molecular formula is C4H2BrNO2 and molecular weight is 175.96818. What's more, its systematic name is 3-Bromo-1,2-oxazole-5-carbaldehyde.
Physical properties about the 5-Isoxazolecarboxaldehyde,3-bromo- are: (1)ACD/LogP: 0.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.38; (4)ACD/LogD (pH 7.4): 0.38; (5)ACD/BCF (pH 5.5): 1.14; (6)ACD/BCF (pH 7.4): 1.14; (7)ACD/KOC (pH 5.5): 38.11; (8)ACD/KOC (pH 7.4): 38.11; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 43.1 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 31.08 cm3; (15)Molar Volume: 93.3 cm3; (16)Surface Tension: 52.3 dyne/cm; (17)Density: 1.886 g/cm3; (18)Flash Point: 121 °C; (19)Enthalpy of Vaporization: 51.49 kJ/mol; (20)Boiling Point: 276.4 °C at 760 mmHg; (21)Vapour Pressure: 0.0048 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: c1c(onc1Br)C=O
(2) InChI: InChI=1/C4H2BrNO2/c5-4-1-3(2-7)8-6-4/h1-2H
(3) InChIKey: RXGNLDFDLLMAJZ-UHFFFAOYAG