- 4-Trifluoromethylbenzyl bromide
- 4-Trifluoromethylbenzyl chloride
- 4-Trifluoromethylbenzylsulfonyl chloride
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Cas Database |
| Name |
4-Trifluoromethylbenzyl chloride |
EINECS | N/A |
| CAS No. | 939-99-1 | Density | 1.291 g/cm3 |
| PSA | 0.00000 | LogP | 3.44420 |
| Solubility | N/A | Melting Point |
19 °C |
| Formula | C8H6ClF3 | Boiling Point | 189.3 °C at 760 mmHg |
| Molecular Weight | 194.584 | Flash Point | 73.9 °C |
| Transport Information | UN 3265 | Appearance | Colorless liquid. |
| Safety | 23-26-27-36/37/39-45 | Risk Codes | 34-36/37 |
| Molecular Structure |
|
Hazard Symbols |
 C
|
| Synonyms |
p-Xylene, a'-chloro-a,a,a-trifluoro- (7CI,8CI);1-(Chloromethyl)-4-(trifluoromethyl)benzene;4-Trifluoromethylbenzyl chloride;p-(Trifluoromethyl)benzyl chloride;a-Chloro-p-(trifluoromethyl)toluene;4-(Trifluoromethyl)benzyl chloride; |
Article Data | 25 |
4-Trifluoromethylbenzyl chloride Synthetic route
| Conditions | Yield |
|---|---|
| With N-chloro-succinimide; N-hydroxyphthalimide; 2,3-dicyano-5,6-dichloro-p-benzoquinone In acetonitrile at 80℃; for 16h; Time; Sealed tube; Inert atmosphere; | 87% |
| With hypochlorous anhydride In tetrachloromethane at 25℃; relative rate constant; |
| Conditions | Yield |
|---|---|
| With thionyl chloride at 0 - 70℃; for 1.08333h; | 86.7% |
| With 1-pyrrolidinecarboxaldehyde; benzoyl chloride In 1,4-dioxane at 20℃; for 24h; Sealed tube; | 85% |
| With tetra-(n-butyl)ammonium iodide; 1,2-dichloro-ethane; triphenylphosphine at 120℃; for 0.5h; Sealed tube; Inert atmosphere; | 82% |
- 349-95-1
4-(trifluoromethyl)benzylic alcohol
- 98-07-7
Benzotrichlorid
A
- 98-87-3
benzylidene dichloride
B
- 939-99-1
4-trifluoromethylbenzyl chloride
| Conditions | Yield |
|---|---|
| With TOP; phenylsilane In neat (no solvent) at 100℃; for 24h; Appel Halogenation; Inert atmosphere; | A n/a B 69% |
| Conditions | Yield |
|---|---|
| With gallium(III) trichloride; Hexamethyldisiloxane; copper dichloride In 1,2-dichloro-ethane at 20℃; for 5h; Sealed tube; Inert atmosphere; | 33% |
| Multi-step reaction with 2 steps 1: LiAlH4 / diethyl ether 2: SOCl2 View Scheme | |
| Multi-step reaction with 2 steps 1: LiAlH4 2: SOCl2 View Scheme |
- 81577-13-1
1-(1-Chloro-2,2,2-trifluoro-ethyl)-4-fluoro-benzene
- 109418-80-6
C8H6F3(1+)
A
- 128408-32-2
C8H5F4(1+)
B
- 939-99-1
4-trifluoromethylbenzyl chloride
| Conditions | Yield |
|---|---|
| at 69.85℃; Thermodynamic data; chloride-transfer; |
- 939-99-1
4-trifluoromethylbenzyl chloride
| Conditions | Yield |
|---|---|
| In 1,2-dichloro-ethane at 25℃; Kinetics; |
- 349-95-1
4-(trifluoromethyl)benzylic alcohol
A
- 1396318-77-6
bis(p-trifluoromethylbenzyl) sulfite
B
- 939-99-1
4-trifluoromethylbenzyl chloride
| Conditions | Yield |
|---|---|
| With pyridine; thionyl chloride In dichloromethane | A 8.8 %Spectr. B 5.8 %Spectr. |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: sodium tetrahydroborate; methanol / 0.5 h / 0 °C 2: thionyl chloride / 1.08 h / 0 - 70 °C View Scheme |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran for 2h; Heating; | 100% |
| In tetrahydrofuran at 20℃; for 12h; | 92% |
- 939-99-1
4-trifluoromethylbenzyl chloride
- 436-77-1, 10172-02-8, 33889-68-8, 38769-07-2, 53834-87-0, 119478-08-9
demethyltetrandrine
| Conditions | Yield |
|---|---|
| With triethylhexadecylammonium chloride In water at 200℃; for 0.1h; Reagent/catalyst; Solvent; Temperature; Microwave irradiation; | 97.11% |
4-Trifluoromethylbenzyl chloride Specification
The Benzene,1-(chloromethyl)-4-(trifluoromethyl)-, with CAS registry number 939-99-1, has the systematic name of 1-(chloromethyl)-4-(trifluoromethyl)benzene. This chemical is a kind of colorless to light yellow liquid. And it should be stored in the refrigerator. The main use of this chemical is for the intermediate of flocoumafen.
Physical properties of Benzene,1-(chloromethyl)-4-(trifluoromethyl)-: (1)ACD/LogP: 3.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.06; (4)ACD/LogD (pH 7.4): 3.06; (5)ACD/BCF (pH 5.5): 124.32; (6)ACD/BCF (pH 7.4): 124.32; (7)ACD/KOC (pH 5.5): 1098.72; (8)ACD/KOC (pH 7.4): 1098.72; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.456; (14)Molar Refractivity: 40.99 cm3; (15)Molar Volume: 150.6 cm3; (16)Polarizability: 16.25×10-24cm3; (17)Surface Tension: 25.8 dyne/cm; (18)Density: 1.291 g/cm3; (19)Flash Point: 73.9 °C; (20)Enthalpy of Vaporization: 40.81 kJ/mol; (21)Boiling Point: 189.3 °C at 760 mmHg; (22)Vapour Pressure: 0.793 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-trifluoromethyl-benzyl alcohol. This reaction will need reagent SOCl2.
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Uses of Benzene,1-(chloromethyl)-4-(trifluoromethyl)-: it can be used to produce 4-trifluoromethylbenzylhydrazine. This reaction will need reagent hydrazine and solvent methanol. The reaction time is 2 hour(s). The yield is about 40%.
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When you are using this chemical, please be cautious about it as the following:
The Benzene,1-(chloromethyl)-4-(trifluoromethyl)- irritates to eyes, respiratory system and skin. And this chemical may cause burns. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. After using it, take off immediately all contaminated clothing. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
You can still convert the following datas into molecular structure:
(1)SMILES: ClCc1ccc(cc1)C(F)(F)F
(2)InChI: InChI=1/C8H6ClF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h1-4H,5H2
(3)InChIKey: MCHDHQVROPEJJT-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C8H6ClF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h1-4H,5H2
(5)Std. InChIKey: MCHDHQVROPEJJT-UHFFFAOYSA-N
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