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Name
ISOXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
- EINECS
- CAS No. 80370-40-7
- Article Data4
- CAS DataBase
- Density 1.177 g/cm3
- Solubility
- Melting Point
- Formula C6H7NO3
- Boiling Point 219.5 °C at 760 mmHg
- Molecular Weight 141.126
- Flash Point 86.6 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms ISOXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER;ETHYL 4-ISOXAZOLECARBOXYLIC ACID;4-Isoxazolecarboxylicacid,ethylester(9CI);Ethylisoxazole-4-carboxylate;4-Isoxazolecarboxylic acid ethyl ester;Ethyl isoxazole-4-carboxy...
- PSA 52.33000
- LogP 0.85130
4-Isoxazolecarboxylicacid, ethyl ester Specification
The 4-Isoxazolecarboxylicacid, ethyl ester, with the CAS registry number 80370-40-7, is also known as 4-Isoxazolecarboxylicacid,ethylester(9CI). Its molecular formula is C6H7NO3 and its systematic name is ethyl isoxazole-4-carboxylate. Additionally, its product categories are Carboxylicester; Building Blocks; Ester; Isoxazole.
Other characteristics of the 4-Isoxazolecarboxylicacid, ethyl ester can be summarised as followings: (1)ACD/LogP: 0.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.59; (4)ACD/LogD (pH 7.4): 0.59; (5)ACD/BCF (pH 5.5): 1.65; (6)ACD/BCF (pH 7.4): 1.65; (7)ACD/KOC (pH 5.5): 49.82; (8)ACD/KOC (pH 7.4): 49.82; (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: 1.463; (14)Molar Refractivity: 33.04 cm3; (15)Molar Volume: 119.8 cm3; (16)Polarizability: 13.1×10-24cm3; (17)Surface Tension: 39.2 dyne/cm; (18)Density: 1.177 g/cm3; (19)Flash Point: 86.6 °C; (20)Enthalpy of Vaporization: 45.59 kJ/mol; (21)Boiling Point: 219.5 °C at 760 mmHg; (22)Vapour Pressure: 0.119 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)c1conc1
2.InChI: InChI=1/C6H7NO3/c1-2-9-6(8)5-3-7-10-4-5/h3-4H,2H2,1H3
3.InChIKey: SNBLIYQEFSVZLK-UHFFFAOYAC
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