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| CAS No.: | 175278-12-3 |
|---|---|
| Name: | 4-Bromo-2-(trifluoromethoxy)iodobenzene |
| Molecular Structure: | |
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| Formula: | C7H3BrF3IO |
| Molecular Weight: | 366.90 |
| Synonyms: | 4-Bromo-1-iodo-2-trifluoromethoxybenzene;5-Bromo-2-iodophenyl trifluoromethyl ether; |
| Density: | 2.182 g/cm3 |
| Melting Point: | ~26°C |
| Boiling Point: | 243.7 °C at 760 mmHg |
| Flash Point: | 101.2 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 9.23000 |
| LogP: | 3.95230 |
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Specification
This chemical is called Benzene, 4-bromo-1-iodo-2-(trifluoromethoxy)-, and its systematic name is 4-bromo-1-iodo-2-(trifluoromethoxy)benzene. With the molecular formula of C7H3BrF3IO, its molecular weight is 366.90. The CAS registry number of this chemical is 175278-12-3.
Other characteristics of the Benzene, 4-bromo-1-iodo-2-(trifluoromethoxy)- can be summarised as followings: (1)ACD/LogP: 5.13; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.13; (4)ACD/LogD (pH 7.4): 5.13; (5)ACD/BCF (pH 5.5): 4697.12; (6)ACD/BCF (pH 7.4): 4697.12; (7)ACD/KOC (pH 5.5): 14787.34; (8)ACD/KOC (pH 7.4): 14787.34; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 53.98 cm3; (15)Molar Volume: 168 cm3; (16)Polarizability: 21.4×10-24cm3; (17)Surface Tension: 36.6 dyne/cm; (18)Density: 2.182 g/cm3; (19)Flash Point: 101.2 °C; (20)Enthalpy of Vaporization: 46.13 kJ/mol; (21)Boiling Point: 243.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0493 mmHg at 25°C.
Uses of this chemical: The Benzene, 4-bromo-1-iodo-2-(trifluoromethoxy)- could react with 4-formyl-morpholine, and obtain the 4-bromo-2-trifluoromethoxy-benzaldehyde. This reaction needs the reagent of n-BuLi, and the solvent of tetrahydrofuran. The yield is 85 %.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: Ic1c(OC(F)(F)F)cc(Br)cc1
2.InChI: InChI=1/C7H3BrF3IO/c8-4-1-2-5(12)6(3-4)13-7(9,10)11/h1-3H
3.InChIKey: IGWVTCXEZVURNB-UHFFFAOYAR