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| CAS No.: | 107-94-8 |
|---|---|
| Name: | 3-Chloropropionic acid |
| Article Data: | 98 |
| Molecular Structure: | |
|
|
|
| Formula: | C3H5ClO2 |
| Molecular Weight: | 108.525 |
| Synonyms: | Propionicacid, 3-chloro- (7CI,8CI);Propionic acid, b-chloro- (2CI);b-Monochloropropionic acid;NSC 174;NSC 2183;b-Chloropropionic acid; |
| EINECS: | 203-534-4 |
| Density: | 1.29 g/cm3 |
| Melting Point: | 37-41 °C |
| Boiling Point: | 199 °C at 760 mmHg |
| Flash Point: | 66.9 °C |
| Solubility: | Soluble in water, ethanol, chloroform, miscible with ether |
| Appearance: | White to beige crystalline low melting mass |
| Hazard Symbols: |
 C
|
| Risk Codes: | 35-34-21/22 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3261 8/PG 2 |
| PSA: | 37.30000 |
| LogP: | 0.69990 |
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| 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. |
- 625-36-5
2-chloropropionyl chloride
- 100-46-9
benzylamine
A
- 107-94-8
chloropropionic acid
B
- 13304-62-6
N-benzylacrylamide
C
- 501-68-8
Beclamide
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at 100℃; for 0.0833333h; Temperature; Concentration; | A 6% B 5% C 89% |
- 625-36-5
2-chloropropionyl chloride
- 100-46-9
benzylamine
A
- 107-94-8
chloropropionic acid
B
- 501-68-8
Beclamide
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at 50℃; for 0.0166667h; Time; | A 22% B 78% |
- 802294-64-0
propionic acid
A
- 590-92-1
3-Bromopropionic acid
B
- 107-94-8
chloropropionic acid
C
- 598-72-1
2-Bromopropionic acid
D
- 598-78-7
(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℃; |
- 57-57-8
β-Propiolactone
- 6921-34-2
benzylmagnesium chloride
A
- 107-94-8
chloropropionic acid
B
- 1821-12-1
4-Phenylbutyric acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride; sodium chloride at 30 - 45℃; | |
| With hydrogenchloride |
- 19434-65-2
3-chloropropanaldehyde
- 107-94-8
chloropropionic acid
| Conditions | Yield |
|---|---|
| With nitric acid | |
| With nitric acid |
| Conditions | Yield |
|---|---|
| With chlorine |
| Conditions | Yield |
|---|---|
| With sulfuric acid |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
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. |