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Ethyl 3-bromoisoxazole-5-carboxylate

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Name

Ethyl 3-bromoisoxazole-5-carboxylate

EINECS N/A
CAS No. 105174-97-8 Density 1.617 g/cm3
PSA 52.33000 LogP 1.61380
Solubility N/A Melting Point N/A
Formula C6H6BrNO3 Boiling Point 279.134 °C at 760 mmHg
Molecular Weight 220.023 Flash Point 122.616 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 105174-97-8 (Ethyl 3-bromoisoxazole-5-carboxylate) Hazard Symbols N/A
Synonyms

3-Bromo-5-(ethoxycarbonyl)isoxazole;

Article Data 4

Ethyl 3-bromoisoxazole-5-carboxylate Specification

The Ethyl 3-bromoisoxazole-5-carboxylate is an organic compound with the formula C6H6BrNO3. The IUPAC name of this chemical is Ethyl 3-bromo-1,2-oxazole-5-carboxylate. With the CAS registry number 105174-97-8, it is also named as ethyl 3-bromo-1,2-oxazole-5-carboxylate. The product's categories are Isoxazole Series; API Intermediates.

Physical properties about Ethyl 3-bromoisoxazole-5-carboxylate are: (1)ACD/LogP: 0.60; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 5; (5)ACD/BCF (pH 7.4): 5; (6)ACD/KOC (pH 5.5): 117; (7)ACD/KOC (pH 7.4): 117; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 52.33Å2; (11)Index of Refraction: 1.511; (12)Molar Refractivity: 40.74 cm3; (13)Molar Volume: 136.036 cm3; (14)Polarizability: 16.151×10-24cm3; (15)Surface Tension: 44.085 dyne/cm; (16)Density: 1.617 g/cm3; (17)Flash Point: 122.616 °C; (18)Enthalpy of Vaporization: 51.78 kJ/mol; (19)Boiling Point: 279.134 °C at 760 mmHg; (20)Vapour Pressure: 0.004 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1cc(Br)no1
(2)InChI: InChI=1/C6H6BrNO3/c1-2-10-6(9)4-3-5(7)8-11-4/h3H,2H2,1H3
(3)InChIKey: BLFWSORQDIUISI-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C6H6BrNO3/c1-2-10-6(9)4-3-5(7)8-11-4/h3H,2H2,1H3
(5)Std. InChIKey: BLFWSORQDIUISI-UHFFFAOYSA-N

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