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CAS No.: | 5676-57-3 |
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Name: | 5-METHOXY-2-METHYLBENZODOXAZOLE |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C9H9NO2 |
Molecular Weight: | 163.176 |
Synonyms: | 5-Methoxy-2-methylbenzoxazole;Benzoxazole, 5-methoxy-2-methyl-; |
EINECS: | 227-134-4 |
Density: | 1.166 g/cm3 |
Melting Point: | 32-34℃ (ethyl ether hexane ) |
Boiling Point: | 250 °C at 760 mmHg |
Flash Point: | 105 °C |
PSA: | 35.26000 |
LogP: | 2.14480 |
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The 5-Methoxy-2-methyl-benzooxazole, with the CAS registry number 5676-57-3, is also known as benzoxazole, 5-methoxy-2-methyl-. Its molecular formula is C9H9NO2 and its molecular weight is 163.1733. Additionally, its IUPAC name is 5-methoxy-2-methyl-1,3-benzoxazole.
Other characteristics of the 5-Methoxy-2-methyl-benzooxazole can be summarised as followings: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 12.31; (6)ACD/BCF (pH 7.4): 12.32; (7)ACD/KOC (pH 5.5): 209.91; (8)ACD/KOC (pH 7.4): 210; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.26 Å2; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 45.98 cm3; (15)Molar Volume: 139.8 cm3; (16)Polarizability: 18.23×10-24cm3; (17)Surface Tension: 40.8 dyne/cm; (18)Density: 1.166 g/cm3; (19)Flash Point: 105 °C; (20)Enthalpy of Vaporization: 46.76 kJ/mol; (21)Boiling Point: 250 °C at 760 mmHg; (22)Vapour Pressure: 0.0351 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: n1c2cc(OC)ccc2oc1C
2.InChI: InChI=1/C9H9NO2/c1-6-10-8-5-7(11-2)3-4-9(8)12-6/h3-5H,1-2H3
3.InChIKey: WCXSVOWHNXWHRT-UHFFFAOYAN