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| CAS No.: | 653-35-0 |
|---|---|
| Name: | Pentafluorobenzyl chloride |
| Article Data: | 5 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H2ClF5 |
| Molecular Weight: | 216.538 |
| Synonyms: | Benzene,(chloromethyl)pentafluoro- (9CI);Toluene, a-chloro-2,3,4,5,6-pentafluoro- (6CI,7CI,8CI);(Pentafluorophenyl)methyl chloride;1-(Chloromethyl)-2,3,4,5,6-pentafluorobenzene;2,3,4,5,6-Pentafluorobenzylchloride;Chloromethylpentafluorobenzene;a-Chloro-2,3,4,5,6-pentafluorotoluene;Pentafluorobenzyl chloride; |
| EINECS: | 211-501-0 |
| Density: | 1.567 g/cm3 |
| Boiling Point: | 158.8 °C at 760 mmHg |
| Flash Point: | 55.3 °C |
| Solubility: | Not miscible in water. |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| PSA: | 0.00000 |
| LogP: | 3.12090 |
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| Conditions | Yield |
|---|---|
| With thionyl chloride | 80% |
| With phosphorus pentachloride |
- 75-36-5
acetyl chloride
- 151503-30-9
pentafluorobenzyl 2,6-dimethylphenyl ether
A
- 876-98-2
2,6-dimethylphenyl acetate
E
- 653-35-0
2,3,4,5,6-pentafluorobenzyl chloride
| Conditions | Yield |
|---|---|
| With aluminium trichloride In dichloromethane Mechanism; Ambient temperature; or 2,6-difluorophenol; | A n/a B 25% C 41% D 17% E n/a |
- 75-36-5
acetyl chloride
- 151503-30-9
pentafluorobenzyl 2,6-dimethylphenyl ether
D
- 653-35-0
2,3,4,5,6-pentafluorobenzyl chloride
| Conditions | Yield |
|---|---|
| With aluminium trichloride In dichloromethane Ambient temperature; Further byproducts given; | A 25% B 41% C 17% D n/a |
- 778-34-7
1,2,3,4,5-pentafluoro-6-(trichloromethyl)benzene
A
- 771-56-2
2,3,4,5,6-pentafluorotoluene
B
- 652-30-2
pentafluorobenzylidene chloride
C
- 653-35-0
2,3,4,5,6-pentafluorobenzyl chloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride; zinc In water; N,N-dimethyl-formamide at 25℃; for 10h; | A 32% B 31% C 5% |
| Conditions | Yield |
|---|---|
| With sulfuryl dichloride; dibenzoyl peroxide | |
| With chlorine Irradiation; |
- 75-36-5
acetyl chloride
- 151503-36-5
1-(2,6-Difluoro-phenoxymethyl)-2,3,4,5,6-pentafluoro-benzene
A
- 36914-78-0
2',6'-difluorophenyl acetate
B
- 653-35-0
2,3,4,5,6-pentafluorobenzyl chloride
| Conditions | Yield |
|---|---|
| With aluminium trichloride Yield given. Yields of byproduct given; |
- 151503-36-5
1-(2,6-Difluoro-phenoxymethyl)-2,3,4,5,6-pentafluoro-benzene
A
- 36914-78-0
2',6'-difluorophenyl acetate
B
- 653-35-0
2,3,4,5,6-pentafluorobenzyl chloride
| Conditions | Yield |
|---|---|
| With aluminium trichloride; acetyl chloride Yield given. Yields of byproduct given; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 97 percent / K2CO3 / acetone 2: AlCl3 View Scheme | |
| Multi-step reaction with 2 steps 1: 97 percent / K2CO3 / acetone 2: AlCl3, acetyl chloride View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: (i) Mg, (ii) /BRN= 636496/ 2: LiAlH4 3: PCl5 View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: LiAlH4 2: PCl5 View Scheme |
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Specification
The Benzene,1-(chloromethyl)-2,3,4,5,6-pentafluoro-, with CAS registry number 653-35-0, has the systematic name of 1-(chloromethyl)-2,3,4,5,6-pentafluorobenzene. Besides this, it is also called 2,3,4,5,6-Pentafluorobenzylchloride. And the chemical formula of this chemical is C7H2ClF5. What's more, its EINECS is 211-501-0.
Physical properties of Benzene,1-(chloromethyl)-2,3,4,5,6-pentafluoro-: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.67; (4)ACD/LogD (pH 7.4): 2.67; (5)ACD/BCF (pH 5.5): 63.1; (6)ACD/BCF (pH 7.4): 63.1; (7)ACD/KOC (pH 5.5): 676.21; (8)ACD/KOC (pH 7.4): 676.21; (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: 1.434; (14)Molar Refractivity: 35.98 cm3; (15)Molar Volume: 138.1 cm3; (16)Polarizability: 14.26×10-24cm3; (17)Surface Tension: 28.1 dyne/cm; (18)Density: 1.567 g/cm3; (19)Flash Point: 55.3 °C; (20)Enthalpy of Vaporization: 37.92 kJ/mol; (21)Boiling Point: 158.8 °C at 760 mmHg; (22)Vapour Pressure: 3.34 mmHg at 25°C.
Preparation: this chemical can be prepared by 2,3,4,5,6-pentafluoro-benzenemethanol. This reaction will need reagent SOCl2. The yield is about 80%.
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Uses of Benzene,1-(chloromethyl)-2,3,4,5,6-pentafluoro-: it can be used to produce pentafluorobenzylhydrazine. This reaction will need reagent hydrazine and solvent methanol. The reaction time is 2 hour(s) with reaction temperature of 20 ℃. The yield is about 70%.
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When you are using this chemical, please be cautious about it as the following:
The Benzene,1-(chloromethyl)-2,3,4,5,6-pentafluoro- 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.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c(c(F)c(F)c(F)c1F)CCl
(2)InChI: InChI=1/C7H2ClF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2
(3)InChIKey: ZLNVRXFZTPRLIK-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C7H2ClF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2
(5)Std. InChIKey: ZLNVRXFZTPRLIK-UHFFFAOYSA-N