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| CAS No.: | 6454-84-8 |
|---|---|
| Name: | 4-Methylisoxazole |
| Molecular Structure: | |
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| Formula: | C4H5NO |
| Molecular Weight: | 83.0898 |
| Synonyms: | 4-Methylisoxazole;4-methyl-1,2-oxazole;4-Methylisoxazole; |
| Density: | 1.017 g/cm3 |
| Melting Point: | 126-127 °C |
| Boiling Point: | 123.898 °C at 760 mmHg |
| Flash Point: | 26.745 °C |
| PSA: | 26.03000 |
| LogP: | 0.98300 |
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- Total:19 Page 1 of 1 1
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Specification
The 4-Methylisoxazole, with the CAS registry number 6454-84-8, has the systematic name of 4-methyl-1,2-oxazole. It belongs to the product category of Pharmacetical. It is a kind of orgaics, and should be stored in the dry and cool environment. And the molecular formula of this chemical is C4H5NO.
The physical properties of 4-Methylisoxazole are as followings: (1)ACD/LogP: 0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 47; (8)ACD/KOC (pH 7.4): 47; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.03 Å2; (13)Index of Refraction: 1.438; (14)Molar Refractivity: 21.469 cm3; (15)Molar Volume: 81.727 cm3; (16)Polarizability: 8.511×10-24cm3; (17)Surface Tension: 31.131 dyne/cm; (18)Density: 1.017 g/cm3; (19)Flash Point: 26.745 °C; (20)Enthalpy of Vaporization: 34.688 kJ/mol; (21)Boiling Point: 123.898 °C at 760 mmHg; (22)Vapour Pressure: 15.761 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1conc1
(2)InChI: InChI=1/C4H5NO/c1-4-2-5-6-3-4/h2-3H,1H3
(3)InChIKey: VHWFNFITHSPBSR-UHFFFAOYAZ