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1,2-Benzisoxazole-3-carboxylicacid, 5-bromo-, ethyl ester (668969-70-8)

Identification
Name:1,2-Benzisoxazole-3-carboxylicacid, 5-bromo-, ethyl ester
Synonyms:1,2-benzisoxazole-3-carboxylic acid, 5-bromo-, ethyl ester;Ethyl 5-bromo-1,2-benzoxazole-3-carboxylate;
CAS:668969-70-8
Molecular Formula: C10H8BrNO3
Molecular Weight: 270.08
InChI: InChI=1/C10H8BrNO3/c1-2-14-10(13)9-7-5-6(11)3-4-8(7)15-12-9/h3-5H,2H2,1H3
Molecular Structure: (C10H8BrNO3) 1,2-benzisoxazole-3-carboxylic acid, 5-bromo-, ethyl ester;Ethyl 5-bromo-1,2-benzoxazole-3-carboxyla...
Properties
Density:1.587
Refractive index:1.604
Specification:

The Ethyl 5-bromobenzo[d]isoxazole-3-carboxylate, with CAS registry number 668969-70-8, has the systematic name of 1,2-benzisoxazole-3-carboxylic acid, 5-bromo-, ethyl ester. Besides this, it is also called Ethyl 5-bromo-1,2-benzoxazole-3-carboxylate. And the formula of this chemical is C10H8BrNO3.

Physical properties of Ethyl 5-bromobenzo[d]isoxazole-3-carboxylate: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 2.91; (5)ACD/BCF (pH 5.5): 95.97; (6)ACD/BCF (pH 7.4): 95.97; (7)ACD/KOC (pH 5.5): 912.93; (8)ACD/KOC (pH 7.4): 912.93; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.33 Å2; (13)Index of Refraction: 1.604; (14)Molar Refractivity: 58.58 cm3; (15)Molar Volume: 170.1 cm3; (16)Polarizability: 23.22×10-24cm3; (17)Surface Tension: 50.8 dyne/cm; (18)Enthalpy of Vaporization: 60.71 kJ/mol; (19)Vapour Pressure: 2.09E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1c2cc(ccc2on1)Br
(2)InChI: InChI=1/C10H8BrNO3/c1-2-14-10(13)9-7-5-6(11)3-4-8(7)15-12-9/h3-5H,2H2,1H3
(3)InChIKey: MUPVRXDZBSEYKC-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C10H8BrNO3/c1-2-14-10(13)9-7-5-6(11)3-4-8(7)15-12-9/h3-5H,2H2,1H3
(5)Std. InChIKey: MUPVRXDZBSEYKC-UHFFFAOYSA-N

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