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455-13-0

Basic Information
CAS No.: 455-13-0
Name: 4-Iodobenzotrifluoride
Article Data: 42
Molecular Structure:
Molecular Structure of 455-13-0 (4-Iodobenzotrifluoride)
Formula: C7H4F3I
Molecular Weight: 272.008
Synonyms: 4-(Trifluoromethyl)iodobenzene;4-(Trifluoromethyl)phenyl iodide;4-Iodo(trifluoromethyl)benzene;4-Iodo-1-(trifluoromethyl)benzene;4-Trifluoromethyl-1-iodobenzene;p-(Trifluoromethyl)iodobenzene;p-Iodo(trifluoromethyl)benzene;p-Iodobenzotrifluoride;a,a,a-Trifluoro-p-iodotoluene;Toluene,a,a,a-trifluoro-p-iodo- (8CI);1-Iodo-4-(trifluoromethyl)benzene;1-Trifluoromethyl-4-iodobenzene;
EINECS: 207-234-4
Density: 1.857 g/cm3
Melting Point: -8.3 °C
Boiling Point: 186.3 °C at 760 mmHg
Flash Point: 68.9 °C
Solubility: Insoluble in water.
Appearance: clear red to pink liquid
Hazard Symbols: IrritantXi, ToxicT
Risk Codes: 36/37/38
Safety: 26-36-37/39
Transport Information: UN 1760
PSA: 0.00000
LogP: 3.31000
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Specification

The IUPAC name of 4-Iodobenzotrifluoride is 1-iodo-4-(trifluoromethyl)benzene. With the CAS registry number 455-13-0, it is also named as Benzene, 1-iodo-4-(trifluoromethyl)-. The product's categories are Fluoro-contained Iodo Series; Fluorine Compounds; Iodine Compounds. It is clear red to pink liquid which should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.22; (4)ACD/LogD (pH 7.4): 4.22; (5)ACD/BCF (pH 5.5): 951.71; (6)ACD/BCF (pH 7.4): 951.71; (7)ACD/KOC (pH 5.5): 4716.42; (8)ACD/KOC (pH 7.4): 4716.42; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.52; (13)Molar Refractivity: 44.13 cm3; (14)Molar Volume: 145 cm3; (15)Polarizability: 17.49×10-24 cm3; (16)Surface Tension: 30.2 dyne/cm; (17)Enthalpy of Vaporization: 40.52 kJ/mol; (18)Vapour Pressure: 0.917 mmHg at 25°C; (19)Exact Mass: 271.930978; (20)MonoIsotopic Mass: 271.930978; (21)Heavy Atom Count: 11; (22)Complexity: 124.

Uses of 4-Iodobenzotrifluoride: It can react with naphthalen-1-yl-phenyl-amine to get 4-(Trifluormethyl)triphenylamin. This reaction needs catalytic agents Cu, KOH and various solvent(s) at temperature of 160 °C. The reaction time is 24 hours. The yield is 56%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure. 
1. SMILES:FC(F)(F)c1ccc(I)cc1
2. InChI:InChI=1/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H
3. InChIKey:SKGRFPGOGCHDPC-UHFFFAOYAT