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CAS No.: | 23999-64-6 |
---|---|
Name: | 6-methoxy-2-methylbenzoxazole |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C9H9NO2 |
Molecular Weight: | 163.176 |
Synonyms: | 6-Methoxy-2-methylbenzoxazole;NSC 142172; |
EINECS: | 245-978-1 |
Density: | 1.166 g/cm3 |
Melting Point: | 51.5-53 °C(Solv: ligroine (8032-32-4)) |
Boiling Point: | 250 °C at 760 mmHg |
Flash Point: | 105 °C |
PSA: | 35.26000 |
LogP: | 2.14480 |
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The Benzoxazole,6-methoxy-2-methyl-, with the CAS registry number 23999-64-6, is also known as 6-Methoxy-2-methylbenzoxazole. Its EINECS registry number is 245-978-1. This chemical's molecular formula is C9H9NO2 and molecular weight is 163.17326. What's more, both its IUPAC name and systematic name are the same which is called 6-Methoxy-2-methyl-1,3-benzoxazole.
Physical properties about Benzoxazole,6-methoxy-2-methyl- are: (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): 12.32; (6)ACD/BCF (pH 7.4): 12.32; (7)ACD/KOC (pH 5.5): 209.99; (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)Vapour Pressure: 0.0351 mmHg at 25 °C; (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.
Preparation of Benzoxazole,6-methoxy-2-methyl-: this chemical can be prepared by N,N-Diethyl-aniline with 5-Methoxy-2-nitro-phenol. This reaction needs at temperature of 210 - 215 °C for 1.5 hours. The yield is 51 %.
You can still convert the following datas into molecular structure:
(1) SMILES: n1c2ccc(OC)cc2oc1C
(2) InChI: InChI=1/C9H9NO2/c1-6-10-8-4-3-7(11-2)5-9(8)12-6/h3-5H,1-2H3
(3) InChIKey: IMRVVUQHPUZLSC-UHFFFAOYAM