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22667-21-6

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Basic Information
CAS No.: 22667-21-6
Name: Methyl 5-formylisoxazole-3-carboxylate
Article Data: 4
Molecular Structure:
Molecular Structure of 22667-21-6 (Methyl 5-formylisoxazole-3-carboxylate)
Formula: C6H5NO4
Molecular Weight: 155.11
Synonyms: methyl 5-formyl-1,2-oxazole-3-carboxylate;3-isoxazolecarboxylic acid, 5-formyl-, methyl ester;
Density: 1.349 g/cm3
Melting Point: 72-73 ºC
Boiling Point: 306.397 °C at 760 mmHg
Flash Point: 139.104 °C
PSA: 69.40000
LogP: 0.27370
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Specification

The Methyl 5-formylisoxazole-3-carboxylate, with the cas registry number 22667-21-6, has the IUPAC name of methyl 5-formyl-1,2-oxazole-3-carboxylate. The molecular formula of the chemical is C6H5NO4. And it belongs to the product category of Oxazole.

The characteristics of this chemical are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 17.528; (5)ACD/KOC (pH 7.4): 17.528; (6)#H bond acceptors: 5; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 69.4 Å2; (10)Index of Refraction: 1.524; (11)Molar Refractivity: 35.17 cm3; (12)Molar Volume: 115.01 cm3; (13)Polarizability: 13.942×10-24cm3; (14)Surface Tension: 49.66 dyne/cm; (15)Density: 1.349 g/cm3; (16)Flash Point: 139.104 °C; (17)Enthalpy of Vaporization: 54.691 kJ/mol; (18)Boiling Point: 306.397 °C at 760 mmHg; (19)Vapour Pressure: 0.001 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: COC(=O)c1cc(on1)C=O
(2)InChI: InChI=1/C6H5NO4/c1-10-6(9)5-2-4(3-8)11-7-5/h2-3H,1H3
(3)InChIKey: RSOKVJLXFFQLLB-UHFFFAOYAD