Conditions | Yield |
---|---|
With butyltriphenylphosphonium chlorochromate In acetonitrile for 0.75h; Heating; | 100% |
With diisopropyl-carbodiimide In toluene at 120℃; for 24h; Inert atmosphere; Sealed tube; | 100% |
With Montmorillonite K10; ferric nitrate In hexane at 60℃; for 4h; | 99% |
Conditions | Yield |
---|---|
With t-butyl bromide; dimethyl sulfoxide at 70 - 75℃; for 24h; | 100% |
With trimethylsilyl iodide; dimethyl sulfoxide In tetrachloromethane at 75 - 80℃; for 6h; | 99% |
With trichloroisocyanuric acid; silver nitrate In water; acetonitrile Ambient temperature; | 94% |
4-cholorobenzophenone oxime
4-chlorobenzophenone
Conditions | Yield |
---|---|
With tert.-butylhydroperoxide In tetrachloromethane for 2h; Product distribution; Heating; other oxidants, various solvents, various times, other temperature; | 100% |
With tert.-butylhydroperoxide In tetrachloromethane for 4h; Heating; | 98% |
With aluminum(III) nitrate nonahydrate; sodium bromide In dichloromethane at 20℃; for 1.75h; | 97% |
Conditions | Yield |
---|---|
With potassium phosphate; 3,3-dimethyl-butan-2-one; C14H10Cl2N2O2Ru; tri tert-butylphosphoniumtetrafluoroborate In water; toluene at 100℃; for 24h; | 100% |
With C35H26NO2PPd; caesium carbonate In toluene for 18h; Reagent/catalyst; Reflux; | 97% |
With [Pd(2-((1-naphthalenyl)methylene)-N-phenylhydrazinecarbothioamide)Cl(PPh3)]; caesium carbonate In toluene at 110℃; for 12h; | 94% |
Conditions | Yield |
---|---|
With pyridine; tert.-butylhydroperoxide; iodine In water at 80℃; chemoselective reaction; | 99% |
With N-Bromosuccinimide; water In chloroform for 3h; Reflux; | 98% |
With pyridine; tert.-butylhydroperoxide; air; K(1+)*AuCl4(1-)*0.5H2O=K[AuCl4]*0.5H2O In decane at 90℃; for 24h; | 96% |
Conditions | Yield |
---|---|
With water; sodium carbonate; 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate; palladium diacetate at 60℃; for 2h; Suzuki reaction; | 99% |
With C35H35ClFeN3O2PPd; sodium hydrogencarbonate In water; toluene at 50℃; Inert atmosphere; | 99% |
With C42H36ClFeN2O4PPdS*C6H15N; sodium carbonate In water; toluene at 50℃; for 1h; Suzuki-Miyaura Coupling; Inert atmosphere; Schlenk technique; Sealed tube; | 99% |
Conditions | Yield |
---|---|
With palladium diacetate; N-picolinoylcyclohexylamine; potassium hydrogencarbonate In tert-Amyl alcohol at 150℃; for 24h; | 99% |
4-Chlorophenylboronic acid
N,N-bis(methanesulfonyl)benzamide
4-chlorobenzophenone
Conditions | Yield |
---|---|
With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate In toluene at 65℃; for 4h; Inert atmosphere; | 99% |
4-chloro-N,N-bis(methanesulfonyl)benzamide
phenylboronic acid
4-chlorobenzophenone
Conditions | Yield |
---|---|
With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate In toluene at 65℃; for 0.333333h; Catalytic behavior; Reagent/catalyst; Solvent; Temperature; Time; Inert atmosphere; | 99% |
1-Chloro-4-iodobenzene
carbon monoxide
trimethyl(phenyl)stannane
4-chlorobenzophenone
Conditions | Yield |
---|---|
bis(η3-allyl-μ-chloropalladium(II)) In N,N,N,N,N,N-hexamethylphosphoric triamide at 20℃; for 12h; | 98% |
Conditions | Yield |
---|---|
With potassium fluoride; bis-triphenylphosphine-palladium(II) chloride In acetone for 0.15h; microwave irradiation (525 W); | 98% |
With aluminum oxide; bis-triphenylphosphine-palladium(II) chloride; potassium fluoride In acetone for 0.0833333h; MW-irradiation; | 95% |
With silica-supported diphenylphosphine palladium(0) In tetrahydrofuran at 40℃; for 48h; | 80% |
Conditions | Yield |
---|---|
Stage #1: 4-Chlorophenylboronic acid; benzoic acid anhydride With sodium hydrogencarbonate In water at 20℃; for 0.0833333h; Inert atmosphere; Stage #2: With C19H25Br2N5Pd In water at 20℃; for 36h; Inert atmosphere; | 98% |
With [Pd(η(5)-C5H5)Fe(η(5)-C5H3-C(CH3)=N-C6H4-4-CH3)Cl(P(C6H5)3)]; potassium carbonate In 1,4-dioxane at 110℃; for 12h; Inert atmosphere; | 81% |
With NHC-Pd(II)-Im; sodium hydrogencarbonate In water at 20℃; for 12h; Inert atmosphere; | 52% |
4-chlorobenzophenone
Conditions | Yield |
---|---|
With 2,4,6-triphenylpyrylium tetrafluoroborate at 35℃; for 10h; Irradiation; | 98% |
1-(4-chlorophenyl)-1-phenylethene
4-chlorobenzophenone
Conditions | Yield |
---|---|
With oxygen at 110℃; for 8h; Sealed tube; | 97.2% |
With oxygen at 110℃; for 8h; Schlenk technique; Green chemistry; | 97% |
With 3-chloro-benzenecarboperoxoic acid In dichloromethane at -78 - 20℃; for 1.33333h; Inert atmosphere; | 83% |
1-Chloro-4-iodobenzene
carbon monoxide
phenyl(diisobutyl)aluminium
A
benzophenone
B
4-chlorobenzophenone
Conditions | Yield |
---|---|
dichloro bis(acetonitrile) palladium(II) In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide at 40℃; for 2h; Product distribution; | A 16% B 97% |
1-Chloro-4-iodobenzene
carbon monoxide
phenyllithium
A
benzophenone
B
4-chlorobenzophenone
Conditions | Yield |
---|---|
With diisobutylaluminum chloride; dichloro bis(acetonitrile) palladium(II) In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide at 40℃; under 760 Torr; for 2h; | A 16% B 97% |
Conditions | Yield |
---|---|
With tetrakis(triphenylphosphine) palladium(0); water; N-ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline In N,N-dimethyl-formamide at 60℃; for 15h; Inert atmosphere; | 97% |
With P(p-CH3OC6H4)3; water; dimethyl dicarbonate; palladium diacetate In tetrahydrofuran at 50℃; for 16h; | 71% |
4-chlorobenzophenone
Conditions | Yield |
---|---|
With benzyltriphenylphosphonium peroxodisulfate In acetonitrile for 0.133333h; Heating; | 97% |
With quinolinium monofluorochromate(VI) In dichloromethane at 20℃; for 1h; | 95% |
With cetyltrimethylammonium peroxodisulphate In acetonitrile for 0.416667h; Reflux; | 95% |
1-Chloro-4-iodobenzene
carbon monoxide
phenylboronic acid
4-chlorobenzophenone
Conditions | Yield |
---|---|
With potassium carbonate under 7500.75 Torr; for 1h; Autoclave; Reflux; | 97% |
With potassium carbonate under 11251.1 Torr; for 0.5h; Suzuki-Miyaura Coupling; Autoclave; Reflux; | 96% |
With potassium phosphate; palladium diacetate at 20℃; under 760.051 Torr; for 20h; | 95% |
Conditions | Yield |
---|---|
Stage #1: bromobenzene With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.5h; Stage #2: 4-chlorobenzaldehyde In tetrahydrofuran; hexane at -78 - 20℃; for 1h; Stage #3: With iodine; potassium carbonate In tert-butyl alcohol for 3h; Reflux; | 97% |
With palladium diacetate; N-picolinoylcyclohexylamine; potassium hydrogencarbonate In tert-Amyl alcohol at 150℃; for 24h; | 82% |
Conditions | Yield |
---|---|
With [Ph2P(ferrocene-1,1′-diyl)ONHCH2CH2NHC(NH2)NH2]Cl*0.4chloroform; palladium diacetate; sodium carbonate In water; toluene at 50℃; for 1h; Schlenk technique; Inert atmosphere; | 97% |
With trans-(Et3NH)2[PdCl2(Ph2Pferrocene-1,1′-diylSO3-κP)2]; sodium phosphate In water; toluene at 50℃; for 3h; Suzuki-Miyaura Coupling; Inert atmosphere; Schlenk technique; Sealed tube; | 95% |
With palladium 10% on activated carbon; sodium carbonate In water; acetone at 60℃; Suzuki Coupling; Green chemistry; | 93% |
Conditions | Yield |
---|---|
With N-Bromosuccinimide; water In chloroform for 3h; Time; Reflux; | 97% |
Conditions | Yield |
---|---|
With trifluorormethanesulfonic acid; palladium diacetate; 2-(3,5-dimethyl-1H-pyrazol-1-yl)pyridine In water at 60℃; for 7h; | 97% |
1-Chloro-4-iodobenzene
chromium(0) hexacarbonyl
phenylboronic acid
4-chlorobenzophenone
Conditions | Yield |
---|---|
With sodium t-butanolate In N,N-dimethyl acetamide at 80℃; for 0.25h; Suzuki Coupling; | 97% |
Conditions | Yield |
---|---|
With 3-carboxypyridinium chlorochromate In acetonitrile for 0.0333333h; Product distribution; Further Variations:; Reagents; Temperatures; without microwave irradiation; solvent-free; microwave irradiation; | 96% |
With clay supported ferric nitrate In dichloromethane for 1h; Ambient temperature; | 95% |
With 4-nitrobenzaldehdye; trimethylsilyl trifluoromethanesulfonate In dichloromethane for 3h; Ambient temperature; | 74% |
With bismuth(III) nitrate In acetonitrile for 1h; Heating; | 18% |
Conditions | Yield |
---|---|
With C35H26NO2PPd; caesium carbonate In toluene for 18h; Reagent/catalyst; Reflux; | 96% |
With [Pd(2-((1-naphthalenyl)methylene)-N-phenylhydrazinecarbothioamide)Cl(PPh3)]; caesium carbonate In toluene at 110℃; for 12h; | 94% |
With potassium phosphate; 3,3-dimethyl-butan-2-one; C14H10Cl2N2O2Ru; tri tert-butylphosphoniumtetrafluoroborate In water; toluene at 100℃; for 24h; | 82% |
Conditions | Yield |
---|---|
With lithium acetate; palladium diacetate; triethylamine tris(hydrogen fluoride); tricyclohexylphosphine In 1,4-dioxane; water at 90℃; for 6h; Hiyama Coupling; | 96% |
4-chlorobenzophenone
Conditions | Yield |
---|---|
With benzyltriphenylphosphonium peroxodisulfate In acetonitrile for 0.133333h; Heating; | 95% |
With manganese triacetate In acetic acid at 28℃; Mechanism; Rate constant; |
2-(4-chlorophenyl)-2-phenyl-1,3-dioxolane
4-chlorobenzophenone
Conditions | Yield |
---|---|
With 2,6-dicarboxypyridinium chlorochromate In acetonitrile at 20℃; for 0.25h; | 95% |
With caro's acid; silica gel In acetonitrile at 20℃; for 1h; | 93% |
potassium ferrate(VI); montmorillonite K-10 In dichloromethane for 0.25h; Heating; | 88% |
With K5 In acetone for 1.25h; Heating; | 80% |
Conditions | Yield |
---|---|
With N-methylpyrrolidine zinc borohydride In tetrahydrofuran for 0.666667h; Heating; | 100% |
With [(OC-6-13)-RuCl2[P(p-CH3C6H5)3]2(en)]; potassium tert-butylate; hydrogen In isopropyl alcohol at 35℃; under 6080.41 Torr; for 8h; Catalytic hydrogenation; | 99.8% |
Stage #1: 4-chlorobenzophenone With (R)-((4,4’-bi-1,3-benzodioxole)-5,5’-diyl)bis(bis(3,5-di-t-butyl-4-methoxyphenyl))phosphine; polymethylhydrosiloxane; copper(l) chloride; sodium t-butanolate In toluene at 0℃; for 0.5h; Inert atmosphere; Stage #2: With sodium hydroxide; water In ethyl acetate; toluene for 1h; Inert atmosphere; | 99% |
ethane-1,2-dithiol
4-chlorobenzophenone
2-(4-chlorophenyl)-2-phenyl-1,3-dithiolane
Conditions | Yield |
---|---|
With boron trifluoride diethyl etherate In dichloromethane at 20℃; Inert atmosphere; | 99% |
With silica gel-supported phosphorus pentoxide at 20℃; Neat (no solvent); | 98% |
Nafion-H In benzene Heating; | 80% |
Conditions | Yield |
---|---|
With potassium phosphate monohydrate; 1-methyl-2-(2-(dicyclohexylphosphino)phenyl)-1H-benzoimidazole; palladium diacetate In 1,4-dioxane at 135℃; for 24h; Suzuki-Miyaura coupling; Inert atmosphere; | 99% |
With 2-chloro-1,3-[di-(2,6-diisopropyl)phenyl]-1,3,2-diazaphospholidine; tris-(dibenzylideneacetone)dipalladium(0); cesium fluoride In 1,4-dioxane at 80℃; for 19h; Suzuki-Miyaura cross-coupling; Inert atmosphere; | 98% |
With {N,N-bis((3,5-dimethylpyrazol-1-yl)methyl)benzylamine}PdCl2; tetrabutylammomium bromide; caesium carbonate In water; N,N-dimethyl-formamide at 120℃; for 5h; Suzuki-Miyaura cross-coupling; | 93% |
Conditions | Yield |
---|---|
With sodium hydride; 1,3-bis[(2,6-diisopropyl)phenyl]imidazolinium chloride; tert-butyl alcohol; bis(acetylacetonate)nickel(II) In tetrahydrofuran at 65℃; | 99% |
With (IPr)Ni(π-allyl)Cl; sodium t-butanolate In tetrahydrofuran at 25℃; for 24h; Buchwald-Hartwig reaction; Inert atmosphere; | 98% |
With [Ni(N,N'-bis[2,6-bis(diphenylmethyl)-4-methoxyphenyl]imidazol-2-ylidene)(allyl)Cl]; sodium t-butanolate In tetrahydrofuran at 60℃; for 2h; Buchwald-Hartwig Coupling; Glovebox; | 97% |
4-chlorobenzophenone
N-methylaniline
(4‐(methyl(phenyl)amino)phenyl)(phenyl)methanone
Conditions | Yield |
---|---|
With sodium hydride; 1,3-bis[(2,6-diisopropyl)phenyl]imidazolinium chloride; tert-butyl alcohol; bis(acetylacetonate)nickel(II) In 1,4-dioxane at 100℃; | 99% |
With polymethylhydrosiloxane; sodium t-butanolate; bis(acetylacetonate)nickel(II) In 1,2-dimethoxyethane; toluene at 130℃; for 18h; | 94% |
With 2‐(di‐tert‐butylphosphino)‐N,N‐diisopropyl‐5,6‐dimethyl‐1H‐benzo[d]imidazole‐1‐carboxamide; palladium diacetate; potassium carbonate In toluene at 110℃; for 24h; Buchwald-Hartwig Coupling; Schlenk technique; Inert atmosphere; Sealed tube; | 92% |
ethylene glycol
4-chlorobenzophenone
2-(4-chlorophenyl)-2-phenyl-1,3-dioxolane
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid In toluene for 40h; Heating; | 99% |
phenyl trimethylsiloxane
4-chlorobenzophenone
biphenyl-4-yl-phenyl-methanone
Conditions | Yield |
---|---|
With 3-(dicyclohexylphosphino)-2-(2-methoxyphenyl)-1-methyl-1-H-indole; tetrabutyl ammonium fluoride; palladium diacetate In toluene at 110℃; for 3h; Hiyama Coupling; Schlenk technique; Inert atmosphere; Sealed tube; | 99% |
With tetrabutyl ammonium fluoride; [Pd(dibenzylideneacetone)2] In 1,4-dioxane at 80℃; for 17h; Hiyama cross-coupling; | 65% |
4-bromo-N,N-dimethylaniline
4-chlorobenzophenone
(4'-(dimethylamino)-[1,1'-biphenyl]-4-yl)(phenyl)methanone
Conditions | Yield |
---|---|
Stage #1: 4-bromo-N,N-dimethylaniline With lithium Stage #2: With zinc(II) chloride Stage #3: 4-chlorobenzophenone; nickel phosphine amido pincer complex In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 70℃; for 8h; Negishi cross-coupling; Further stages.; | 99% |
Conditions | Yield |
---|---|
Stage #1: furan With n-butyllithium In diethyl ether Stage #2: With zinc(II) chloride Stage #3: 4-chlorobenzophenone; nickel amido phosphine pincer complex In tetrahydrofuran; diethyl ether at 70℃; for 10h; Negishi cross-coupling; Further stages.; | 99% |
With potassium phosphate; palladium diacetate; CyJohnPhos In 1-methyl-pyrrolidin-2-one at 15 - 100℃; for 24.25h; Inert atmosphere; | 80% |
Conditions | Yield |
---|---|
Stage #1: bromobenzene With lithium Stage #2: With zinc(II) chloride Stage #3: 4-chlorobenzophenone; nickel phosphine amido pincer complex In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 70℃; for 6h; Negishi cross-coupling; Further stages.; | 99% |
p-tolylzinc(II) chloride
4-chlorobenzophenone
4-benzoyl-4'-methylbiphenyl
Conditions | Yield |
---|---|
With C26H24ClN2NiP*0.1C7H8 In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 80℃; for 24h; Negishi Coupling; Schlenk technique; Inert atmosphere; | 99% |
With C38H34Br2N4Ni2P2 In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 40℃; for 12h; Reagent/catalyst; Negishi Coupling; Inert atmosphere; Schlenk technique; | 99% |
With C27H22Cl2N3NiP In tetrahydrofuran; 1-methyl-pyrrolidin-2-one for 2h; Schlenk technique; Inert atmosphere; Heating; | 99% |
With Ni(Cl){2-(Ph2P)C6H4NCH(Ph)P(O)Ph2} In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 25℃; for 24h; Negishi coupling reaction; Inert atmosphere; | 98% |
With C21H18N8Ni2O(2+)*2F6P(1-) In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 20 - 80℃; Negishi coupling reaction; | 95% |
1.3-propanedithiol
4-chlorobenzophenone
2-(4-chlorophenyl)-2-phenyl-1,3-dithiane
Conditions | Yield |
---|---|
With boron trifluoride diethyl etherate In dichloromethane at 20℃; Inert atmosphere; | 99% |
With silica gel-supported phosphorus pentoxide at 20℃; Neat (no solvent); | 96% |
With ferric hydrogen sulphate In acetonitrile at 20℃; for 0.133333h; | 91% |
With boron trifluoride diethyl etherate; sodium sulfate In chloroform at 0 - 20℃; Inert atmosphere; |
ethyl acetoacetate
4-chlorobenzophenone
malononitrile
6-amino-4-(4-chorophenyl)-2,4-dihydro-3-methyl-4-phenylpyrano[2,3-c]pyrazole-5-carbonitrile
Conditions | Yield |
---|---|
With hydrazine hydrate; heptakis(6-amino-6-deoxy)-β-cyclodextrin at 20℃; for 0.0166667h; Neat (no solvent); | 99% |
2,6-dimethylbenzene boronic acid
4-chlorobenzophenone
(2',6'-dimethylbiphenyl-4-yl)phenyl-methanone
Conditions | Yield |
---|---|
With tris-(dibenzylideneacetone)dipalladium(0); potassium phosphate monohydrate; 2-(2-methoxyphenyl)-1-methyl-3-(diphenylphosphino)-1H-indole In 1,4-dioxane at 90℃; for 24h; Suzuki-Miyaura coupling; Inert atmosphere; | 99% |
4-chlorobenzophenone
Conditions | Yield |
---|---|
With potassium phosphate monohydrate; 1-methyl-2-(2-(dicyclohexylphosphino)phenyl)-1H-benzoimidazole; bis(dibenzylideneacetone)-palladium(0) In toluene; tert-butyl alcohol at 135℃; for 24h; Suzuki coupling; Inert atmosphere; | 99% |
2-furylzinc chloride
4-chlorobenzophenone
Conditions | Yield |
---|---|
With C27H22Cl2N3NiP In tetrahydrofuran; 1-methyl-pyrrolidin-2-one for 1.5h; Inert atmosphere; Schlenk technique; Heating; | 99% |
With C26H24ClN2NiP*0.1C7H8 In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 90℃; for 24h; Negishi Coupling; Schlenk technique; Inert atmosphere; | 84% |
p-toluidine
4-chlorobenzophenone
{4-[(4-methylphenyl)amino]phenyl}(phenyl)methanone
Conditions | Yield |
---|---|
With 1,1'-bis-(diphenylphosphino)ferrocene; [1,1′-bis(diphenylphosphino)ferrocene]bis(triphenylphosphite)nickel(0); sodium t-butanolate In toluene at 100℃; for 18h; Schlenk technique; Inert atmosphere; | 99% |
9H-carbazole
4-chlorobenzophenone
[4-(9H-carbazol-9-yl)phenyl](phenyl)methanone
Conditions | Yield |
---|---|
Stage #1: 9H-carbazole With methylmagnesium chloride In tetrahydrofuran; 5,5-dimethyl-1,3-cyclohexadiene at 5 - 20℃; for 0.166667h; Inert atmosphere; Stage #2: 4-chlorobenzophenone With PdCl(π-allyl)(cyclohexyl-(1-methyl-2,2-diphenylcyclopropylphophine)) In tetrahydrofuran; 5,5-dimethyl-1,3-cyclohexadiene at 108 - 112℃; for 0.25h; Inert atmosphere; | 99% |
4-chlorobenzophenone
Conditions | Yield |
---|---|
With C60H48BP3Pd; potassium deuteroformate; [2.2.2]cryptande In tetrahydrofuran at 60℃; for 72h; Schlenk technique; Inert atmosphere; | 99% |
With potassium phosphate; d(4)-methanol; palladium diacetate; catacxium A In toluene at 80℃; for 10.5h; | 96% |
With 5%-palladium/activated carbon; triethylamine; deuterium In tetrahydrofuran at 20℃; for 6h; Time; Sealed tube; regiospecific reaction; |
Conditions | Yield |
---|---|
With potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); 3-(dicyclohexylphosphino)-2-(2,6-dimethoxyphenyl)-1-methyl-1H-indole In 1,4-dioxane at 100℃; for 6h; Suzuki-Miyaura Coupling; Schlenk technique; Sealed tube; Inert atmosphere; | 99% |
Conditions | Yield |
---|---|
With (S,E)-3-methyl-N-phenyl-2-((pyridin-2-ylmethylene)amino)butanamide-UiO-Fe metal-organic framework In tetrahydrofuran at 25℃; for 2h; Inert atmosphere; Glovebox; enantioselective reaction; | 99% |
4-Chlorobenzophenone, its cas register number is 134-85-0. It also can be called 4-Chlorobenzophenone; AI3-00705;
Benzophenone, 4-chloro-; HSDB 2740; Methanone, (4-chlorophenyl)phenyl-; NSC 2872; p-CBP; para-Chlorobenzophenone. 4-Chlorobenzophenone is a white to off-white powder. It belongs to the Product Categories of Aromatic Benzophenones & Derivatives (substituted);Functional Materials; Photopolymerization Initiators; C13 to C14; Carbonyl Compounds; Ketones.
Physical properties about 4-Chlorobenzophenone are: (1)ACD/LogP: 4.33; (2)ACD/LogD (pH 5.5): 4.33; (3)ACD/LogD (pH 7.4): 4.33; (4)ACD/BCF (pH 5.5): 1150.74; (5)ACD/BCF (pH 7.4): 1150.74; (6)ACD/KOC (pH 5.5): 5403.14; (7)ACD/KOC (pH 7.4): 5403.14; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.594; (11)Molar Refractivity: 60.941 cm3; (12)Molar Volume: 179.499 cm3; (13)Polarizability: 24.159 10-24cm3; (14)Surface Tension: 44.181999206543 dyne/cm; (15)Density: 1.207 g/cm3; (16)Flash Point: 176.084 °C; (17)Enthalpy of Vaporization: 57.587 kJ/mol; (18)Boiling Point: 333.041 °C at 760 mmHg
When you are using this chemical, please be cautious about it as the following:
1. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
2. Wear suitable protective clothing, gloves and eye/face protection;
3. In case of accident or if you feel unwell, seek medical advice immediately (show label where possible);
4. Avoid contact with skin and eyes;
5.Do not breathe dust;
6. Wear suitable protective clothing;
You can still convert the following datas into molecular structure:
(1)InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H;
(2)InChIKey=UGVRJVHOJNYEHR-UHFFFAOYSA-N;
(3)Smilesc1(C(c2ccccc2)=O)ccc(Cl)cc1
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