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CAS No.: | 103962-05-6 |
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Name: | 1-Iado-4-(trifluoromethoxy)benzene |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C7H4F3IO |
Molecular Weight: | 288.008 |
Synonyms: | 4-Trifluoromethoxyiodobenzene;4-Iodotrifluoromethoxybenzene;4-(Trifluoromethoxy)iodobenzene;4-Iodo Trifluoromethoxy Benzene; |
EINECS: | -0 |
Density: | 1.84 g/cm3 |
Boiling Point: | 194.1 °C at 760 mmHg |
Flash Point: | 71.2 °C |
Appearance: | Light yellow liquid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 9.23000 |
LogP: | 3.18980 |
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The 1-Iado-4-(trifluoromethoxy)benzene with CAS registry number of 103962-05-6 is also known as 4-Trifluoromethoxyiodobenzene. The IUPAC name and product name are tha seme. It belongs to product categories of Trifluoroanisole Series; Aromatic Hydrocarbons (substituted) & Derivatives. In addition, the formula is C7H4F3IO and the molecular weight is 288.01. This chemical is a light yellow liquid that should be sealed in cool, dry room away from oxidants and sunshine.
Physical properties about 1-Iado-4-(trifluoromethoxy)benzene are: (1)ACD/LogP: 4.43; (2)ACD/LogD (pH 5.5): 4.43; (3)ACD/LogD (pH 7.4): 4.43; (4)ACD/BCF (pH 5.5): 1360.56; (5)ACD/BCF (pH 7.4): 1360.56; (6)ACD/KOC (pH 5.5): 6091.35; (7)ACD/KOC (pH 7.4): 6091.35; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.521; (11)Molar Refractivity: 46.29 cm3; (12)Molar Volume: 151.8 cm3; (13)Surface Tension: 32.6 dyne/cm; (14)Density: 1.896 g/cm3; (15)Flash Point: 71.2 °C; (16)Enthalpy of Vaporization: 41.27 kJ/mol; (17)Boiling Point: 194.1 °C at 760 mmHg; (18)Vapour Pressure: 0.629 mmHg at 25 °C.
Preparation of 1-Iado-4-(trifluoromethoxy)benzene: it is prepared by reaction of 1-bromo-4-(trifluoromethoxy)benzene. The reaction needs reagents butyllithium, iodine and solvents diethyl ether, hexane, diethyl ether, tetrahydrofuran at the temperature of -75 °C in two steps. The yield is about 86%.
Uses of 1-Iado-4-(trifluoromethoxy)benzene: it is used to produce 1-benzhydryl-3-(4-trifluoromethyl-benzyl)-azetidine by reaction with 1-benzhydryl-3-methylene-azetidine. The reaction occurs with reagents 9-BBN, K2CO3, catalyst Pd(dppf)Cl2*CH2Cl2 and solvents tetrahydrofuran, dimethylformamide, H2O at 60 °C for 1 hour in two steps. The yield is about 70%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC(=CC=C1OC(F)(F)F)I
2. InChI: InChI=1S/C7H4F3IO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H
3. InChIKey: RTUDBROGOZBBIC-UHFFFAOYSA-N