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Cas Database

Name	Pentafluorobenzyl chloride	EINECS	211-501-0
CAS No.	653-35-0	Density	1.567 g/cm³
PSA	0.00000	LogP	3.12090
Solubility	Not miscible in water.	Melting Point	N/A
Formula	C₇H₂ClF₅	Boiling Point	158.8 °C at 760 mmHg
Molecular Weight	216.538	Flash Point	55.3 °C
Transport Information	N/A	Appearance	N/A
Safety	26-36/37/39-45	Risk Codes	34
Molecular Structure		Hazard Symbols	Xi
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;	Article Data	5

Pentafluorobenzyl chloride Synthetic route

: 440-60-8
(2,3,4,5,6-pentafluorophenyl)methanol

: 653-35-0
2,3,4,5,6-pentafluorobenzyl chloride

Conditions

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

B: Acetic acid 2,6-dimethyl-4-pentafluorophenylmethyl-phenyl ester

C: 3',5'-dimethyl-4'-pentafluorobenzyloxyacetophenone

D: Acetic acid 2,6-dimethyl-3-pentafluorophenylmethyl-phenyl ester

E: 653-35-0
2,3,4,5,6-pentafluorobenzyl chloride

Conditions

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

...Expand

: 75-36-5
acetyl chloride

: 151503-30-9
pentafluorobenzyl 2,6-dimethylphenyl ether

A: Acetic acid 2,6-dimethyl-4-pentafluorophenylmethyl-phenyl ester

B: 3',5'-dimethyl-4'-pentafluorobenzyloxyacetophenone

C: Acetic acid 2,6-dimethyl-3-pentafluorophenylmethyl-phenyl ester

D: 653-35-0
2,3,4,5,6-pentafluorobenzyl chloride

Conditions

Conditions	Yield
With aluminium trichloride In dichloromethane Ambient temperature; Further byproducts given;	A 25% B 41% C 17% D n/a

...Expand

: 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

Conditions	Yield
With hydrogenchloride; zinc In water; N,N-dimethyl-formamide at 25℃; for 10h;	A 32% B 31% C 5%

: 771-56-2
2,3,4,5,6-pentafluorotoluene

: 653-35-0
2,3,4,5,6-pentafluorobenzyl chloride

Conditions

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

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

Conditions	Yield
With aluminium trichloride; acetyl chloride Yield given. Yields of byproduct given;

: 1765-40-8
(bromomethyl)pentafluorobenzene

: 653-35-0
2,3,4,5,6-pentafluorobenzyl chloride

Conditions

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

: 344-04-7
bromopentafluorobenzene

: 653-35-0
2,3,4,5,6-pentafluorobenzyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: (i) Mg, (ii) /BRN= 636496/ 2: LiAlH4 3: PCl5 View Scheme

: 653-37-2
perfluorobenzaldehyde

: 653-35-0
2,3,4,5,6-pentafluorobenzyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: LiAlH4 2: PCl5 View Scheme

Pentafluorobenzyl chloride 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%.

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%.

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

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