Conditions | Yield |
---|---|
With benzene-1,2-dicarboxylic acid for 0.75h; microwave irradiation; | 91% |
With benzene-1,2-dicarboxylic acid at 240℃; under 3040 Torr; for 1h; | 72% |
With hydrogenchloride | |
With water In dimethyl sulfoxide at 26℃; for 72h; pH=7; aq. phosphate buffer; | 25 %Chromat. |
2-chloropropionyl chloride
benzylamine
A
chloropropionic acid
B
N-benzylacrylamide
C
Beclamide
Conditions | Yield |
---|---|
In N,N-dimethyl-formamide at 100℃; for 0.0833333h; Temperature; Concentration; | A 6% B 5% C 89% |
2-chloropropionyl chloride
benzylamine
A
chloropropionic acid
B
Beclamide
Conditions | Yield |
---|---|
In N,N-dimethyl-formamide at 50℃; for 0.0166667h; Time; | A 22% B 78% |
propionic acid
A
3-Bromopropionic acid
B
chloropropionic acid
C
2-Bromopropionic acid
D
(R,S)-2-chloropropionic acid
Conditions | Yield |
---|---|
With hydrogenchloride; oxygen; potassium bromide; sodium nitrite In chloroform; water at 40℃; under 760.051 Torr; for 18h; Sealed tube; Irradiation; | A 65% B n/a C 23% D n/a |
Conditions | Yield |
---|---|
With hydrogenchloride at 65 - 70℃; for 4h; | 32.3% |
With hydrogenchloride | |
With hydrogenchloride at 12℃; |
β-Propiolactone
benzylmagnesium chloride
A
chloropropionic acid
B
4-Phenylbutyric acid
Conditions | Yield |
---|---|
With hydrogenchloride; sodium chloride at 30 - 45℃; | |
With hydrogenchloride |
3-chloropropanaldehyde
chloropropionic acid
Conditions | Yield |
---|---|
With nitric acid | |
With nitric acid |
Conditions | Yield |
---|---|
With chlorine |
Conditions | Yield |
---|---|
With sulfuric acid |
Conditions | Yield |
---|---|
at 75 - 80℃; unter Belichtung; |
propionic acid
chloropropionic acid
Conditions | Yield |
---|---|
With tetrachloromethane; sulfuryl dichloride; dibenzoyl peroxide | |
With chlorine at 400℃; in der Dampfphase; | |
With tetrachloromethane; sulfuryl dichloride; dibenzoyl peroxide | |
With chlorine at 120℃; in fluessiges Phase; | |
With chlorine at 30 - 60℃; unter Belichtung; |
Conditions | Yield |
---|---|
With chlorine Irradiation.im UV-Licht; | |
With hydrogenchloride Electrolysis.an einer Platinanode; | |
With hydrogenchloride Electrolysis.an Platinanode; |
propionic acid
A
chloropropionic acid
B
2,3-dichloropropanoic acid
C
(R,S)-2-chloropropionic acid
Conditions | Yield |
---|---|
beim Chlorieren in der fluessigen Phase unter Belichtung; |
Conditions | Yield |
---|---|
With hydrogenchloride bei Siedetemperatur; |
Conditions | Yield |
---|---|
With hydrogenchloride | |
With hydrogenchloride at 100℃; | |
With hydrogenchloride und Kochen des Reaktionsgemisches unter weiterem Durchleiten von Chlorwasserstoff; | |
With hydrogenchloride; water und Kochen des Reaktionsgemisches unter weiterem Durchleiten von Chlorwasserstoff; |
Conditions | Yield |
---|---|
With hydrogenchloride |
Conditions | Yield |
---|---|
With nitric acid | |
With alkaline KMNO4 | |
With nitric acid | |
With oxygen; sodium hydroxide In water at 60℃; under 8258.9 Torr; Kinetics; Autoclave; |
Conditions | Yield |
---|---|
With hydrogenchloride at 120℃; |
Conditions | Yield |
---|---|
With lithium chloride In dimethyl sulfoxide at 100℃; for 6h; |
3-chloroperpropionic acid
chloropropionic acid
Conditions | Yield |
---|---|
With benzonitrile; (5,10,15,20-tetraphenylporphyrinato)manganese(III) chloride at 30℃; Rate constant; |
3,12-bis(3'-bromo-1'-oxopropyl)-3,12-diaza-6,9-diazoniadispiro<5.2.5.2>hexadecane dichloride
A
3-Bromopropionic acid
B
chloropropionic acid
C
3,12-bis(3'-chloro-1'-oxopropyl)-3,12-diaza-6,9-diazoniadispiro<5.2.5.2>hexadecane dibromide
D
3,12-Bisacrylyl-3,12-diaza-6,9-diazoniadispiro<5,2,5,2>hexadecane dichloride
E
3,12-bis(3'-hydroxy-1'-oxopropyl)-3,12-diaza-6,9-diazoniadispiro<5.2.5.2>hexadecane dichloride
F
3-hydroxypropionic acid
Conditions | Yield |
---|---|
In water at 70℃; for 5h; Product distribution; Kinetics; Rate constant; various time; other temperature; |
Conditions | Yield |
---|---|
In gas at 360 - 420℃; under 49 - 209 Torr; Rate constant; Kinetics; Thermodynamic data; E(act); |
4,4'-Di-tert-butyldiphenyliodonium chloride
A
chloropropionic acid
B
tert-butylbenzene
C
1-tert-butyl-4-iodobenzene
D
4-(tert-butyl)chlorobenzene
Conditions | Yield |
---|---|
With (+)-cis-dioxolane; 2,2'-azobis(isobutyronitrile) at 75℃; for 7h; Product distribution; Quantum yield; various reaction conditions; also photochemical reaction; |
Conditions | Yield |
---|---|
Product distribution; dehalogenation; P. butanovora strain ml-15; aerobic condition; other bacterium strains; other halogeno alkanes; |
Conditions | Yield |
---|---|
With water In acetonitrile Rate constant; var. pH; |
Conditions | Yield |
---|---|
at 100℃; | |
bei nachfolgenden Kochen unter weiterem Durchleiten von Chlorwasserstoff;analog verlauft die Einw. von Bromwasserstoff u Jodwasserstoff; |
chloropropionic acid
Conditions | Yield |
---|---|
Stage #1: chloropropionic acid With (chloro-phenylthio-methylene)dimethylammonium chloride In dichloromethane at 0℃; for 0.5h; Stage #2: 2,4-dimethylcyclohexan-1-ol In dichloromethane at 20℃; for 12h; | 100% |
chloropropionic acid
2,5-Difluorothiophenol
3-((2,5-difluorophenyl)thio)propanoic acid
Conditions | Yield |
---|---|
Stage #1: 2,5-Difluorothiophenol With sodium hydroxide In water at 0℃; for 0.0833333h; Stage #2: chloropropionic acid In water at 70℃; Stage #3: With hydrogenchloride In water at 0℃; | 100% |
chloropropionic acid
4-(6-hydroxyhexyl)benzoic acid
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid In dichloromethane at 50℃; for 18h; Dean-Stark; | 100% |
Conditions | Yield |
---|---|
hydrogenchloride In water for 8h; Product distribution / selectivity; | 99% |
With hydrogenchloride | |
With sulfuric acid | |
With sulfuric acid |
chloropropionic acid
3-chloropropanoic anhydride
Conditions | Yield |
---|---|
With dicyclohexyl-carbodiimide In dichloromethane at 20℃; Inert atmosphere; Glovebox; | 99% |
With dicyclohexyl-carbodiimide for 0.0833333h; | 65 % Spectr. |
chloropropionic acid
2-amino-4-chloro-6-methyl-10,10-dioxo-10,11-dihydro-5-oxa-10λ6-thia-dibenzo[a,d]cycloheptene-8-carboxylic acid methyl ester
4-chloro-2-(3-chloro-propylamino)-6-methyl-10,10-dioxo-10,11-dihydro-5-oxa-10λ6-thia-dibenzo[a,d]cycloheptene-8-carboxylic acid methyl ester
Conditions | Yield |
---|---|
Stage #1: chloropropionic acid With sodium tetrahydroborate In tetrahydrofuran; benzene at 0 - 20℃; for 1h; Stage #2: 2-amino-4-chloro-6-methyl-10,10-dioxo-10,11-dihydro-5-oxa-10λ6-thia-dibenzo[a,d]cycloheptene-8-carboxylic acid methyl ester In tetrahydrofuran; benzene for 3h; Heating / reflux; | 99% |
chloropropionic acid
3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepine
Conditions | Yield |
---|---|
Stage #1: chloropropionic acid With sodium tetrahydroborate In toluene at 0 - 5℃; Stage #2: 3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepine With sodium tetrahydroborate In toluene at 25 - 80℃; for 7h; Stage #3: With hydrogenchloride In water; isopropyl alcohol | 99% |
Conditions | Yield |
---|---|
With bis(trichloromethyl) carbonate In toluene at 25℃; for 8h; Reagent/catalyst; Temperature; | 98.5% |
With thionyl chloride | 63% |
With phosphorus trichloride |
chloropropionic acid
4-Chlororesorcinol
3-chloro-1-(5-chloro-2,4-dihydroxyphenyl)propan-1-one
Conditions | Yield |
---|---|
Stage #1: 4-Chlororesorcinol With trifluorormethanesulfonic acid at 4 - 10℃; Stage #2: chloropropionic acid at 10 - 55℃; Product distribution / selectivity; | 98.4% |
Stage #1: 4-Chlororesorcinol With trifluorormethanesulfonic acid at 4 - 10℃; Stage #2: chloropropionic acid at 10 - 55℃; Product distribution / selectivity; | 98.4% |
Conditions | Yield |
---|---|
at 70℃; for 50h; | 98% |
In toluene for 5h; Reflux; Inert atmosphere; | 86% |
In toluene Schlenk technique; | 80% |
In ethyl acetate at 70℃; for 24h; |
Conditions | Yield |
---|---|
Stage #1: chloropropionic acid With sodium tetrahydroborate In toluene at 0 - 5℃; Stage #2: 1-azaphenothiazine With sodium tetrahydroborate In toluene at 25 - 75℃; for 6h; Stage #3: With hydrogenchloride In water; isopropyl alcohol | 98% |
chloropropionic acid
para-thiocresol
3-[(4-methylphenyl)thio]propionic acid
Conditions | Yield |
---|---|
With sodium hydroxide In water for 0.5h; Microwave irradiation; | 97% |
Stage #1: chloropropionic acid; para-thiocresol With potassium hydroxide; potassium carbonate In ethanol Reflux; Stage #2: With hydrogenchloride In ethanol; water Large scale reaction; | 77% |
With sodium hydroxide |
Conditions | Yield |
---|---|
Stage #1: chloropropionic acid With sodium tetrahydroborate In toluene at 0 - 5℃; Stage #2: 10H-phenothiazine With sodium tetrahydroborate In toluene at 25 - 80℃; for 5h; Stage #3: With hydrogenchloride In water; isopropyl alcohol | 97% |
chloropropionic acid
10H-acridin-9-one
3-(9-oxo-9,10-dihydro-10-acridinyl)propanoic acid
Conditions | Yield |
---|---|
With 1-ethyl-3-methylimidazolium hydroxide at 50℃; for 8h; Ionic liquid; | 95.9% |
chloropropionic acid
Conditions | Yield |
---|---|
With 4-methyl-morpholine In tetrahydrofuran at 0 - 5℃; for 1.75h; | 95.7% |
chloropropionic acid
4-sulfanylphenol
3-[(4-hydroxyphenyl)sulfanyl]propanoic acid
Conditions | Yield |
---|---|
With sodium hydroxide In water at 100℃; for 3h; | 95% |
With potassium hydroxide In water at 80℃; for 2.5h; pH=12; |
chloropropionic acid
5-fluorobenzo[d]oxazole-2-thiol
Conditions | Yield |
---|---|
With caesium carbonate In acetonitrile at 100℃; for 1h; Microwave irradiation; | 95% |
Conditions | Yield |
---|---|
Stage #1: thiophenol With sodium hydroxide In water at 20℃; Stage #2: chloropropionic acid In water for 4h; Reflux; Stage #3: With hydrogenchloride In water at 20℃; pH=< 2; | 94% |
With potassium carbonate; potassium hydroxide In ethanol; water at 0℃; for 5h; Reflux; | 70% |
Stage #1: chloropropionic acid; thiophenol With potassium hydroxide; potassium carbonate In ethanol Reflux; Stage #2: With hydrogenchloride In ethanol; water | 63% |
chloropropionic acid
4-Fluorothiophenol
3-(4-fluorophenylthio)propanoic acid
Conditions | Yield |
---|---|
Stage #1: 4-Fluorothiophenol With potassium hydroxide In ethanol; water at 60℃; Stage #2: chloropropionic acid With potassium carbonate In ethanol; water at 20 - 96℃; for 5.5h; | 94% |
With potassium carbonate; potassium hydroxide In ethanol; water at 0℃; for 5h; Reflux; | 92% |
Stage #1: chloropropionic acid; 4-Fluorothiophenol With potassium hydroxide; potassium carbonate In ethanol Reflux; Stage #2: With hydrogenchloride In ethanol; water | 90% |
chloropropionic acid
N,0-dimethylhydroxylamine
3-chloro-N-methoxy-N-methylpropanamide
Conditions | Yield |
---|---|
Stage #1: chloropropionic acid; N,0-dimethylhydroxylamine In toluene at 0℃; for 0.166667h; Stage #2: With phosphorus trichloride In toluene at 20 - 60℃; for 0.5h; | 94% |
chloropropionic acid
triphenylphosphine
(2-carboxyethyl)triphenylphosphonium chloride
Conditions | Yield |
---|---|
In toluene at 110℃; for 18h; | 93% |
In xylene for 18h; Heating; | 89% |
In 5,5-dimethyl-1,3-cyclohexadiene; water for 4h; Reflux; | 84% |
Conditions | Yield |
---|---|
With trifluorormethanesulfonic acid at 80℃; for 1h; | 92% |
With trifluorormethanesulfonic acid at 80℃; for 1h; | 90% |
With trifluorormethanesulfonic acid at 85℃; for 0.75h; | 86% |
chloropropionic acid
C6H18N3O3P
3-chloro-N-methoxy-N-methylpropanamide
Conditions | Yield |
---|---|
In toluene at 60℃; | 92% |
chloropropionic acid
N-[2-((2-S-(4-methoxybenzyl)sulfanyl)ethyl)amino]acetyl-S-(4-methoxybenzyl)-2-aminoethanethiol
Conditions | Yield |
---|---|
With triethylamine In acetonitrile at 80℃; | 92% |
chloropropionic acid
Conditions | Yield |
---|---|
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In N,N-dimethyl-formamide at 20℃; for 2h; | 92% |
With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In N,N-dimethyl-formamide at 20℃; | 22% |
Conditions | Yield |
---|---|
With trifluorormethanesulfonic acid; bis(4-methoxyphenyl)selenide In hexane at 20℃; for 24h; Sealed tube; | 91% |
Conditions | Yield |
---|---|
at 70 - 80℃; | 90% |
chloropropionic acid
Diphenylphosphine oxide
3-(diphenyl-phosphinoyl)-propionic acid
Conditions | Yield |
---|---|
With potassium hydroxide In dimethyl sulfoxide at 50℃; for 1h; | 90% |
(i) NaOEt, EtOH, (ii) /BRN= 1098495/; Multistep reaction; |
Reported in EPA TSCA Inventory.
The 3-Chloropropionic acid with CAS registry number of 107-94-8 is also known as Propanoic acid,3-chloro-. The IUPAC name and product name are the same. It belongs to product categories of omega-Chlorocarboxylic Acids; omega-Functional Alkanols, Carboxylic Acids, Amines & Halides; C1 to C5; Carbonyl Compounds; Carboxylic Acids. Its EINECS registry number is 203-534-4. In addition, the formula is C3H5ClO2 and the molecular weight is 108.52. This chemical is a white to beige crystalline low melting mass that soluble in water. It may destroy living tissue on contact and should be sealed in ventilated, cool room away from fire, heat. What's more, this chemical is used as intermediate in organic synthesis and also can be used for production of anti-epilepsy drugs.
Physical properties about 3-Chloropropionic acid are: (1)ACD/LogP: 0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.1; (4)ACD/LogD (pH 7.4): -2.83; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.23; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.444; (13)Molar Refractivity: 22.36 cm3; (14)Molar Volume: 84 cm3; (15)Surface Tension: 40.2 dyne/cm; (16)Density: 1.29 g/cm3; (17)Flash Point: 66.9 °C; (18)Enthalpy of Vaporization: 47.97 kJ/mol; (19)Boiling Point: 199 °C at 760 mmHg; (20)Vapour Pressure: 0.147 mmHg at 25 °C.
Preparation of 3-Chloropropionic acid: it is prepared by reaction of acrylic acid. The reaction needs reagent conc. aq. HCl at the temperature of 65 - 70 °C for 4 hours. The yield is about 32.3 %.
Uses of 3-Chloropropionic acid: it is used to produce 3-diphenylphosphinylpropionsaeure by reaction with diphenylphosphane oxide. The reaction occurs with reagent aq. KOH and solvent dimethylsulfoxide at the temperature of 50 °C for 1 hour. The yield is about 90 %.
When you are using this chemical, please be cautious about it. As a chemical, it is harmful in contact with skin and if swallowed. Furthermore, it causes severe burns. During using it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C(CCl)C(=O)O
2. InChI: InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
3. InChIKey: QEYMMOKECZBKAC-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LDLo | skin | 1040mg/kg (1040mg/kg) | Cancer Research. Vol. 28, Pg. 653, 1968. |
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