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| CAS No.: | 19219-98-8 |
|---|---|
| Name: | 2,5,6-TRIMETHYLBENZOXAZOLE |
| Article Data: | 2 |
| Molecular Structure: | |
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|
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| Formula: | C10H11NO |
| Molecular Weight: | 161.203 |
| Synonyms: | 2,5,6-Trimethylbenzoxazole;NSC 73186; |
| EINECS: | 242-887-9 |
| Density: | 1.086 g/cm3 |
| Melting Point: | 93.5-94 °C |
| Boiling Point: | 250.8 °C at 760 mmHg |
| Flash Point: | 97.7 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38-37/38-36 |
| Safety: | 37/39-26 |
| PSA: | 26.03000 |
| LogP: | 2.75300 |
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Specification
The 2,5,6-Trimethylbenzoxazole, with the cas registry number 19219-98-8, has the systematic name of 2,5,6-trimethyl-1,3-benzoxazole. Its product category bolongs to Oxazole&Isoxazole, and the molecular fomula of the chemical is C10H11NO.
The characteristics of this chemical are as followings: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.74; (4)ACD/LogD (pH 7.4): 2.74; (5)ACD/BCF (pH 5.5): 71.36; (6)ACD/BCF (pH 7.4): 71.48; (7)ACD/KOC (pH 5.5): 738.12; (8)ACD/KOC (pH 7.4): 739.31; (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: 1.573; (14)Molar Refractivity: 48.96 cm3; (15)Molar Volume: 148.3 cm3; (16)Polarizability: 19.4×10-24cm3; (17)Surface Tension: 39.5 dyne/cm; (18)Density: 1.086 g/cm3; (19)Flash Point: 97.7 °C; (20)Enthalpy of Vaporization: 46.84 kJ/mol; (21)Boiling Point: 250.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0336 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n1c2cc(c(cc2oc1C)C)C
(2)InChI: InChI=1/C10H11NO/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3
(3)InChIKey: PDVDINPEWGXOHX-UHFFFAOYAO