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CAS No.: | 57764-49-5 |
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Name: | 1,2-BENZISOXAZOLE-3-CARBOXYLIC ACID ETHYL ESTER |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C10H9NO3 |
Molecular Weight: | 191.18 |
Synonyms: | Ethyl1,2-benzisoxazole-3-carboxylate;Ethyl benzisoxazole-3-carboxylate; |
Density: | 1.241g/cm3 |
Melting Point: | 59 °C |
Boiling Point: | 307 °C at 760 mmHg |
Flash Point: | 139.5 °C |
PSA: | 52.33000 |
LogP: | 2.00450 |
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This chemical is called 1,2-Benzisoxazole-3-carboxylicacid, ethyl ester, and its systematic name is ethyl 1,2-benzisoxazole-3-carboxylate. With the molecular formula of C10H9NO3, its molecular weight is 191.18. The CAS registry number of this chemical is 57764-49-5.
Other characteristics of the 1,2-Benzisoxazole-3-carboxylicacid, ethyl ester can be summarised as followings: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 2.14; (5)ACD/BCF (pH 5.5): 24.87; (6)ACD/BCF (pH 7.4): 24.87; (7)ACD/KOC (pH 5.5): 347.24; (8)ACD/KOC (pH 7.4): 347.24; (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: 1.575; (14)Molar Refractivity: 50.89 cm3; (15)Molar Volume: 153.9 cm3; (16)Polarizability: 20.17×10-24cm3; (17)Surface Tension: 47.3 dyne/cm; (18)Density: 1.241 g/cm3; (19)Flash Point: 139.5 °C; (20)Enthalpy of Vaporization: 54.76 kJ/mol; (21)Boiling Point: 307 °C at 760 mmHg; (22)Vapour Pressure: 0.000745 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: CCOC(=O)c2noc1ccccc12
2.InChI: InChI=1/C10H9NO3/c1-2-13-10(12)9-7-5-3-4-6-8(7)14-11-9/h3-6H,2H2,1H3
3.InChIKey: IRTACBSCHHOIPA-UHFFFAOYAT