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| CAS No.: | 72571-06-3 |
|---|---|
| Name: | 5-(4-BROMOPHENYL)-1,3-OXAZOLE |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C9H6BrNO |
| Molecular Weight: | 224.057 |
| Synonyms: | 5-(4-Bromophenyl)-1,3-oxazole;5-(4-Bromophenyl)oxazole;5-(p-Bromophenyl)oxazole;5-(4-bromophenyl)-1,3-oxazole;Oxazole, 5-(4-bromophenyl)-; |
| Density: | 1.524 g/cm3 |
| Melting Point: | 78-80°C |
| Boiling Point: | 315.8 °C at 760 mmHg |
| Flash Point: | 144.8 °C |
| Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| Safety: | 26-36/37/39-45 |
| PSA: | 26.03000 |
| LogP: | 3.10410 |
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Specification
The Oxazole,5-(4-bromophenyl)-, with the CAS registry number 72571-06-3, has the systematic name of 5-(4-bromophenyl)-1,3-oxazole. It belongs to the product categories of Halides and Heterocycles. And the molecular formula of the chemical is C9H6BrNO.
The characteristics of Oxazole,5-(4-bromophenyl)- are as followings: (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.78; (4)ACD/LogD (pH 7.4): 2.78; (5)ACD/BCF (pH 5.5): 76.56; (6)ACD/BCF (pH 7.4): 76.56; (7)ACD/KOC (pH 5.5): 776.59; (8)ACD/KOC (pH 7.4): 776.59; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.03 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 48.92 cm3; (15)Molar Volume: 146.9 cm3; (16)Polarizability: 19.39×10-24cm3; (17)Surface Tension: 44.4 dyne/cm; (18)Density: 1.524 g/cm3; (19)Flash Point: 144.8 °C; (20)Enthalpy of Vaporization: 53.48 kJ/mol; (21)Boiling Point: 315.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000794 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, gloves 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: Brc2ccc(c1ocnc1)cc2
(2)InChI: InChI=1/C9H6BrNO/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H
(3)InChIKey: FEBCQOHEPVLTLY-UHFFFAOYAF