Ethanone,1-(2-chloro-4-fluorophenyl)- supplier

Name
2'-CHLORO-4'-FLUOROACETOPHENONE
EINECS -0
CAS No. 700-35-6
Article Data4
CAS DataBase
Density 1.258 g/cm³
Solubility
Melting Point
Formula C₈H₆ClFO
Boiling Point 203.4 °C at 760 mmHg
Molecular Weight 172.586
Flash Point 76.8 °C
Transport Information
Appearance Clear colourless to light yellow liquid
Safety 26-36/37/39
Risk Codes 22-36/38
Molecular Structure
Hazard Symbols Xi
Synonyms Acetophenone,2'-chloro-4'-fluoro- (7CI,8CI);1-(2-Chloro-4-fluorophenyl)ethanone;2-Chloro-4-fluorophenyl methyl ketone;2'-Chloro-4'-fluoroacetophenone;
PSA 17.07000
LogP 2.68170

Synthetic route

: 2-chloro-4-fluoro-N-methoxy-N-methylbenzamide

: 75-16-1
methylmagnesium bromide

: 700-35-6
2'-chloro-4'-fluoroacetophenone

Conditions

Conditions	Yield
In tetrahydrofuran at -78 - 0℃; for 5.5h;	98.42%

: 112108-68-6
1-(2-chloro-4-fluorophenyl)ethan-1-ol

: 700-35-6
2'-chloro-4'-fluoroacetophenone

Conditions

Conditions	Yield
With bromopentacarbonylmanganese(I); N-methyl-N,N-di(2-pyridylmethyl)amine; acetone; sodium t-butanolate In toluene at 90℃; for 24h; Inert atmosphere; Schlenk technique; Darkness;	26%

: 625-98-9
3-chlorofluorobenzene

: 75-36-5
acetyl chloride

: 700-35-6
2'-chloro-4'-fluoroacetophenone

Conditions

Conditions	Yield
With aluminium trichloride In carbon disulfide Heating;

: 625-98-9
3-chlorofluorobenzene

: 108-24-7
acetic anhydride

: 700-35-6
2'-chloro-4'-fluoroacetophenone

Conditions

Conditions	Yield
With aluminium trichloride In carbon disulfide Heating;

: 2252-51-9
2-choro-4-fluorobenzoic acid

: 700-35-6
2'-chloro-4'-fluoroacetophenone

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine / dichloromethane / 3 h / 15 °C 2: tetrahydrofuran / 5.5 h / -78 - 0 °C View Scheme

: 1638-22-8
4-n-butylphenol

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 4-(4-butylphenoxy)-2-chloroacetophenone

Conditions

Conditions	Yield
Stage #1: 4-n-butylphenol With potassium carbonate In N,N-dimethyl-formamide at 50℃; for 0.5h; Stage #2: 2'-chloro-4'-fluoroacetophenone In N,N-dimethyl-formamide at 115℃; Inert atmosphere;	100%

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 112108-68-6
1-(2-chloro-4-fluorophenyl)ethan-1-ol

Conditions

Conditions	Yield
With methanol; sodium tetrahydroborate at 0 - 15℃; for 3h;	97.81%
With methanol; sodium tetrahydroborate at 0 - 20℃; for 1.16667h;	0.4 g

: 828-27-3
4-Trifluoromethoxyphenol

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 1-(2-chloro-4-(4-(trifluoromethoxy)phenoxy)phenyl)ethan-1-one

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 120℃; for 2.5h;	91.3%

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 106-48-9
4-chloro-phenol

: 119851-28-4
1-(2-chloro-4-(4-chlorophenoxy)phenyl)-ethan-1-one

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 115℃; for 8h;	90%
With potassium carbonate In N,N-dimethyl-formamide for 48h; Reflux;

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 348-60-7
4-chloro-3-fluorophenol

: 1-(2-chloro-4-(4-chloro-3-fluorophenoxy)phenyl)ethan-1-one

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 100℃; for 3h;	89.4%

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 105-56-6
ethyl 2-cyanoacetate

: 131952-81-3
Ethyl 2-cyano-4-(4-fluorophenyl)-4-oxobutanoate

Conditions

Conditions	Yield
With sodium In ethanol; water	88%

: 106-41-2
4-bromo-phenol

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 1-(4-(4-bromophenoxy)-2-chlorophenyl)ethan-1-one

Conditions

Conditions	Yield
Stage #1: 4-bromo-phenol With potassium carbonate In N,N-dimethyl-formamide at 21℃; for 0.166667h; Stage #2: 2'-chloro-4'-fluoroacetophenone In N,N-dimethyl-formamide at 120℃; for 3h;	87%
With potassium carbonate In N,N-dimethyl-formamide at 120℃; for 1.5h;

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 403-42-9
1-(4-fluorophenyl)ethanone

Conditions

Conditions	Yield
With isopropyl alcohol for 15h; Schlenk technique; Inert atmosphere; Irradiation; Heating;	87%

: 4946-15-0
4-butylthiophenol

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 4-(4-butylphenylthio)-2-chloroacetophenone

Conditions

Conditions	Yield
Stage #1: 4-butylthiophenol With potassium carbonate In N,N-dimethyl-formamide at 50℃; for 0.5h; Stage #2: 2'-chloro-4'-fluoroacetophenone In N,N-dimethyl-formamide at 115℃; Inert atmosphere;	85%

: 626-55-1
3-Bromopyridine

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 1-(4-fluoro-2-(pyridin-3-yl)phenyl)ethanone

Conditions

Conditions	Yield
Stage #1: 3-Bromopyridine With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; bis(pinacol)diborane In 1,4-dioxane; water at 80℃; Inert atmosphere; Stage #2: 2'-chloro-4'-fluoroacetophenone With tris-(dibenzylideneacetone)dipalladium(0); potassium phosphate monohydrate; XPhos In 1,4-dioxane; water at 100℃; for 24h; Inert atmosphere; Sealed tube;	84%

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 106-95-6
allyl bromide

: 2-(2-chloro-4-fluorophenyl)pent-4-en-2-ol

Conditions

Conditions	Yield
With zinc In dimethyl sulfoxide for 2h; Barbier Coupling Reaction; Milling;	79%

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 121219-03-2
4-bromo-3-fluorophenol

: 1-(4-(4-bromo-3-fluorophenoxy)-2-chlorophenyl)ethan-1-one

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 3h;	78.3%

: 367-27-1
2,4-difluorophenol

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 1044060-07-2
1-(2-chloro-4-(2,4-difluorophenoxy)phenyl)ethan-1-one

Conditions

Conditions	Yield
With potassium carbonate In 1-methyl-pyrrolidin-2-one at 100℃; for 5.5h;	77.3%
With potassium carbonate In 1-methyl-pyrrolidin-2-one at 120℃; for 16h;	100 g

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 81593-25-1
(2-Chloro-4-fluoro-phenyl)-oxo-acetaldehyde

Conditions

Conditions	Yield
With selenium(IV) oxide In 1,4-dioxane; water for 4h;	76%

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 767-00-0
4-cyanophenol

: 1246382-67-1
1-(2-chloro-4-(4-cyanophenoxy) phenyl)ethan-1-one

Conditions

Conditions	Yield
With caesium carbonate In 1-methyl-pyrrolidin-2-one at 130℃; for 1h;	73.9%

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 150-76-5
4-methoxy-phenol

: 1-(2-chloro-4-(4-methoxyphenoxy)phenyl)ethan-1-one

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 6h;	73.3%

: 40248-84-8
3-mercaptophenol

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 100-39-0
benzyl bromide

: 1007165-40-3
1-(4-(3-(benzyloxy)phenylthio)-2-chlorophenyl)ethanone

Conditions

Conditions	Yield
Stage #1: 3-mercaptophenol; 2'-chloro-4'-fluoroacetophenone With potassium carbonate In N,N-dimethyl-formamide at 50℃; for 3 - 18h; Stage #2: benzyl bromide In N,N-dimethyl-formamide at 60℃; for 3h;	70%

...Expand

: 2713-33-9
3,4-difluorophenol

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 1-(2-chloro-4-(3,4-difluorophenoxy)phenyl)ethan-1-one

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 90℃; for 6h;	69%

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 120-83-2
2,4-dichlorophenol

: 1-(2-chloro-4-(2,4-dichlorophenoxy)phenyl)ethan-1-one

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 100 - 120℃; for 4.75h;	68.3%

: 580-16-5
6-hydroxyquinoline

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 1-(2-chloro-4-(quinolin-6-yloxy)phenyl)ethan-1-one

Conditions

Conditions	Yield
With potassium carbonate In 1-methyl-pyrrolidin-2-one at 80℃; for 3.5h;	68.1%

: (3-((tert-butyldimethylsilyl)oxy)phenyl)zinc chloride

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 1-(3'-((tert-butyldimethylsilyl)oxy)-5-fluoro-[1,1'-biphenyl]-2-yl)ethan-1-one

Conditions

Conditions	Yield
With Li2CoCl4; sodium formate In tetrahydrofuran at 25℃; Negishi Coupling; Inert atmosphere; Schlenk technique;	68%

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 52334-81-3
2-chloro-5-trifluoromethylpyridine

: 372122-68-4
1-(2-Chloro-4-Fluorophenyl)-2-(5-Trifluoromethyl-2-Pyridinyl)Ethanone

Conditions

Conditions	Yield
Stage #1: 2'-chloro-4'-fluoroacetophenone; 2-chloro-5-trifluoromethylpyridine With sodium hydride In 1,2-dimethoxyethane at 20 - 45℃; for 1h; Stage #2: With water In 1,2-dimethoxyethane at 5℃;	67%

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 113451-59-5
(1S,4S)-2,5-Diaza-bicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester

: 1186334-88-2
tert-butyl(1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 100℃; for 16h;	66%
With potassium carbonate In N,N,N,N,N,N-hexamethylphosphoric triamide Inert atmosphere;

: 50-00-0
formaldehyd

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 506-59-2
N,N-dimethylammonium chloride

: 144-62-7
oxalic acid

: 76475-98-4
1-(2-Chloro-4-fluoro-phenyl)-3-dimethylamino-propan-1-one; compound with oxalic acid

Conditions

Conditions	Yield
With hydrogenchloride In ethanol for 8h; Heating;	65.4%

...Expand

: 50-00-0
formaldehyd

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 7542-23-6
piperazine hydrochloride

: 76476-01-2
1-(2-Chloro-4-fluoro-phenyl)-3-{4-[3-(2-chloro-4-fluoro-phenyl)-3-oxo-propyl]-piperazin-1-yl}-propan-1-one; hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In ethanol for 8h; Heating;	63%

...Expand

: 50-00-0
formaldehyd

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 6091-44-7
piperidine hydrochloride

: 76476-00-1
1-(2-Chloro-4-fluoro-phenyl)-3-piperidin-1-yl-propan-1-one; hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In ethanol for 8h; Heating;	62.7%

...Expand

: 95-77-2
3,4-dichlorophenol

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 1-(2-chloro-4-(3,4-dichlorophenoxy)phenyl)ethan-1-one

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 90℃; for 6h;	62.1%

: 383-63-1
ethyl trifluoroacetate,

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: 38440-20-9
2-chloro-4-fluorobenzoyltrifluoroacetone

Conditions

Conditions	Yield
With sodium amide In diethyl ether 0 deg C, 1 h, r.t., overnight then reflux, 4 h;	62%

: 20986-40-7
ethyl 5-bromo-3-pyridinecarboxylate

: 700-35-6
2'-chloro-4'-fluoroacetophenone

: ethyl 5-(2-acetyl-5-fluorophenyl)nicotinate

Conditions

Conditions	Yield
Stage #1: ethyl 5-bromo-3-pyridinecarboxylate With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; bis(pinacol)diborane In 1,4-dioxane; water at 80℃; Inert atmosphere; Stage #2: 2'-chloro-4'-fluoroacetophenone With tris-(dibenzylideneacetone)dipalladium(0); potassium phosphate monohydrate; XPhos In 1,4-dioxane; water at 100℃; for 24h; Inert atmosphere; Sealed tube;	62%

Yield

Stage #1: ethyl 5-bromo-3-pyridinecarboxylate With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; bis(pinacol)diborane In 1,4-dioxane; water at 80℃; Inert atmosphere;
Stage #2: 2'-chloro-4'-fluoroacetophenone With tris-(dibenzylideneacetone)dipalladium(0); potassium phosphate monohydrate; XPhos In 1,4-dioxane; water at 100℃; for 24h; Inert atmosphere; Sealed tube;

62%

Ethanone,1-(2-chloro-4-fluorophenyl)- Specification

The Ethanone,1-(2-chloro-4-fluorophenyl)-, with CAS registry number 700-35-6, belongs to the following product categories: (1)Aromatic Acetophenones & Derivatives (substituted); (2)Adehydes, Acetals & Ketones; (3)Chlorine Compounds; (4)Fluorine Compounds. It has the systematic name of 1-(2-chloro-4-fluoro-phenyl)ethanone. And its IUPAC name is the same one.

Physical properties of Ethanone,1-(2-chloro-4-fluorophenyl)-: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.742; (4)ACD/LogD (pH 7.4): 2.742; (5)ACD/BCF (pH 5.5): 71.416; (6)ACD/BCF (pH 7.4): 71.416; (7)ACD/KOC (pH 5.5): 738.852; (8)ACD/KOC (pH 7.4): 738.852; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 41.17 cm³; (15)Molar Volume: 137.124 cm³; (16)Polarizability: 16.321×10^-24cm³; (17)Surface Tension: 35.814 dyne/cm; (18)Enthalpy of Vaporization: 43.962 kJ/mol; (19)Vapour Pressure: 0.278 mmHg at 25°C.

Uses of Ethanone,1-(2-chloro-4-fluorophenyl)-: it can be used to produce (2-chloro-4-fluoro-phenyl)-oxo-acetaldehyde. This reaction will need reagent SeO₂ and solvents dioxane, H₂O. The reaction time is 4 hour(s). The yield is about 76%.

When you are using this chemical, please be cautious about it as the following:
The Ethanone,1-(2-chloro-4-fluorophenyl)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection and do not breathe dust. 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: CC(=O)c1ccc(cc1Cl)F
(2)InChI: InChI=1/C8H6ClFO/c1-5(11)7-3-2-6(10)4-8(7)9/h2-4H,1H3
(3)InChIKey: CSEMGLVHVZRXQF-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C8H6ClFO/c1-5(11)7-3-2-6(10)4-8(7)9/h2-4H,1H3
(5)Std. InChIKey: CSEMGLVHVZRXQF-UHFFFAOYSA-N

Product Name

2'-CHLORO-4'-FLUOROACETOPHENONE

Synthetic route

Ethanone,1-(2-chloro-4-fluorophenyl)- Specification

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