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Cas Database |
| Name |
3-Chloromethyl-benzotrifluoride |
EINECS | 211-884-4 |
| CAS No. | 705-29-3 | Density | 1.291 g/cm3 |
| PSA | 0.00000 | LogP | 3.44420 |
| Solubility | N/A | Melting Point |
32-36 °C |
| Formula | C8H6ClF3 | Boiling Point | 179.1 °C at 760 mmHg |
| Molecular Weight | 194.584 | Flash Point | 48.9 °C |
| Transport Information | UN 2920 8/PG 2 | Appearance | colorless to light yellow liquid |
| Safety | 16-26-36/37/39-45 | Risk Codes | 10-34 |
| Molecular Structure |
|
Hazard Symbols |
 C
|
| Synonyms |
m-Xylene, a'-chloro-a,a,a-trifluoro- (7CI,8CI);1-(Chloromethyl)-3-(trifluoromethyl)benzene;3-(Trifluoromethyl)benzyl chloride;NSC 5227;m-(Trifluoromethyl)benzylchloride;m-(a,a,a-Trifluoromethyl)benzyl chloride;a-Chloro-3-(trifluoromethyl)toluene;a'-Chloro-a,a,a-trifluoro-m-xylene; |
Article Data | 12 |
3-Chloromethyl-benzotrifluoride Synthetic route
| Conditions | Yield |
|---|---|
| Stage #1: 1,3,5-Trioxan With thionyl chloride; sulfuric acid at -5 - 5℃; for 0.5h; Stage #2: α,α,α-trifluorotoluene With iron(III) chloride at 0 - 5℃; for 1h; | 80% |
| Conditions | Yield |
|---|---|
| With thionyl chloride | |
| With thionyl chloride In toluene for 0.0833333h; Ambient temperature; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: NaBH4 / methanol / Ambient temperature 2: SOCl2 / toluene / 0.08 h / Ambient temperature View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: LiAlH4 2: SOCl2 View Scheme |
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 120℃; under 5171.62 Torr; for 0.25h; Flow reactor; | A n/a B 73 %Spectr. |
- 536-74-3
phenylacetylene
- 705-29-3
3-Trifluoromethylbenzyl chloride
- 1198769-40-2
1-(3-(trifluoromethyl)benzyl)-4-phenyl-1H-1,2,3-triazole
| Conditions | Yield |
|---|---|
| With sodium azide In water at 20℃; for 5h; Green chemistry; | 99% |
- 131322-23-1
<2-(acetylamino)methyl>morpholine acetyl salt
- 705-29-3
3-Trifluoromethylbenzyl chloride
- 112887-04-4
2-<(acetylamino)methyl>-4-<3-(trifluoromethyl)benzyl>morpholine
| Conditions | Yield |
|---|---|
| With potassium carbonate; potassium iodide In butanone for 17h; Heating; | 98% |
| Conditions | Yield |
|---|---|
| With caesium carbonate; XPhos; dichloro bis(acetonitrile) palladium(II) In tetrahydrofuran at 65℃; for 4h; Heck alkynylation; | 97% |
- 110-85-0
piperazine
- 705-29-3
3-Trifluoromethylbenzyl chloride
- 55513-16-1
N-[3-(trifluoromethyl)benzyl]piperazine
| Conditions | Yield |
|---|---|
| In tetrahydrofuran for 4h; Reflux; | 96% |
| In toluene at 85℃; for 2h; | 75% |
| With potassium carbonate In xylene for 1h; Heating; | 72% |
| In tetrahydrofuran for 4h; Reflux; Inert atmosphere; | 66% |
| In dichloromethane at 0℃; |
- 121-71-1
3-Hydroxyacetophenone
- 705-29-3
3-Trifluoromethylbenzyl chloride
- 1039818-71-7
1-(3-(3-(trifluoromethyl)benzyloxy)phenyl)ethanone
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetone Reflux; | 96% |
3-Chloromethyl-benzotrifluoride Specification
The IUPAC name of 3-Chloromethyl-benzotrifluoride is 1-(chloromethyl)-3-(trifluoromethyl)benzene. With the CAS registry number 705-29-3, it is also named as 3-(Trifluoromethyl)benzyl chloride. Besides, it is colorless to light yellow liquid, which should be stored in sealed containers in a cool, dry place away from oxidizing agents. In addition, its molecular formula is C8H6ClF3 and molecular weight is 194.58.
The other characteristics of 3-Chloromethyl-benzotrifluoride can be summarized as: (1)EINECS: 211-884-4; (2)ACD/LogP: 3.06; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.06; (5)ACD/LogD (pH 7.4): 3.06; (6)ACD/BCF (pH 5.5): 124.32; (7)ACD/BCF (pH 7.4): 124.32; (8)ACD/KOC (pH 5.5): 1098.72; (9)ACD/KOC (pH 7.4): 1098.72; (10)#H bond acceptors: 0; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 1; (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: 48.9 °C; (20)Enthalpy of Vaporization: 39.84 kJ/mol; (21)Boiling Point: 179.1 °C at 760 mmHg; (22)Vapour Pressure: 1.29 mmHg at 25 °C.
Uses of 3-Chloromethyl-benzotrifluoride: it can react with pyrrolidine to get 1-(3-trifluoromethyl-benzyl)-pyrrolidine.
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This reaction needs potassium carbonate and xylene by heating for 1 hour. The yield is 70 %.
When you are using this chemical, please be cautious about it as the following: it is flammable that may cause burns. Please keep away from sources of ignition. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection. Additionally, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)CCl
(2)InChI: InChI=1S/C8H6ClF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2
(3)InChIKey: XGASTRVQNVVYIZ-UHFFFAOYSA-N
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