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Cas Database |
| Name |
3,3,3-Trifluoropropanoyl chloride |
EINECS | N/A |
| CAS No. | 41463-83-6 | Density | 1.423 g/cm3 |
| PSA | 17.07000 | LogP | 1.70420 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C3H2ClF3O | Boiling Point | 48.369 °C at 760 mmHg |
| Molecular Weight | 146.496 | Flash Point | -16.946 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols |
 C,  Xi
|
| Synonyms |
3,3,3-Trifluoropropionyl chloride;Trifluoromethylacetyl chloride; |
Article Data | 22 |
3,3,3-Trifluoropropanoyl chloride Synthetic route
- 2516-99-6
3,3,3-Trifluoropropionic acid
- 41463-83-6
3,3,3-trifluoropropanoyl chloride
| Conditions | Yield |
|---|---|
| With phosphorus pentachloride at 65℃; Cooling with ice; | 99% |
| With thionyl chloride; N,N-dimethyl-formamide at 70℃; for 4h; | 72% |
| With Phthaloyl dichloride for 3h; Heating; | 69% |
- 460-40-2
3,3,3-trifluoropropanal
A
- 41463-83-6
3,3,3-trifluoropropanoyl chloride
B
- 2516-99-6
3,3,3-Trifluoropropionic acid
C
- 431-54-9
3,3,3-trifluoro-2-chloropropionyl chloride
| Conditions | Yield |
|---|---|
| With 2,2'-azobis(isobutyronitrile); chlorine In 2,4-dichloro-benzotrifluoride at 50℃; for 2.5h; Product distribution / selectivity; | A 62.5% B n/a C n/a |
- 460-40-2
3,3,3-trifluoropropanal
A
- 41463-83-6
3,3,3-trifluoropropanoyl chloride
B
- 19256-25-8
3,3,3-trifluoro-2-chloropropionaldehyde
| Conditions | Yield |
|---|---|
| With trichloroisocyanuric acid In 2,4-dichloro-benzotrifluoride at 50℃; for 2.25h; Product distribution / selectivity; | A 51% B n/a |
- 460-40-2
3,3,3-trifluoropropanal
- 41463-83-6
3,3,3-trifluoropropanoyl chloride
| Conditions | Yield |
|---|---|
| With chlorine at 20℃; for 4h; Neat (no solvent); UV-irradiation; chemoselective reaction; | 39% |
- 460-40-2
3,3,3-trifluoropropanal
A
- 41463-83-6
3,3,3-trifluoropropanoyl chloride
B
- 19256-25-8
3,3,3-trifluoro-2-chloropropionaldehyde
C
- 431-54-9
3,3,3-trifluoro-2-chloropropionyl chloride
| Conditions | Yield |
|---|---|
| With sulfuryl dichloride; dibenzoyl peroxide In water; 1,2-dichloro-benzene at 50℃; for 2.08333h; Product distribution / selectivity; |
- 460-40-2
3,3,3-trifluoropropanal
A
- 41463-83-6
3,3,3-trifluoropropanoyl chloride
B
- 2516-99-6
3,3,3-Trifluoropropionic acid
C
- 19256-25-8
3,3,3-trifluoro-2-chloropropionaldehyde
D
- 431-54-9
3,3,3-trifluoro-2-chloropropionyl chloride
E
- 82107-24-2
2,2-dichloro-3,3,3-trifluoro-propionaldehyde
| Conditions | Yield |
|---|---|
| With chlorine at 50℃; for 4h; Product distribution / selectivity; | |
| With sulfuryl dichloride; dibenzoyl peroxide In water at 50℃; for 2.08333h; Product distribution / selectivity; | |
| With sulfuryl dichloride; 2,2'-azobis(isobutyronitrile) In 2,4-dichloro-benzotrifluoride at 50℃; for 2.08333h; Product distribution / selectivity; |
- 460-40-2
3,3,3-trifluoropropanal
A
- 41463-83-6
3,3,3-trifluoropropanoyl chloride
B
- 2516-99-6
3,3,3-Trifluoropropionic acid
C
- 19256-25-8
3,3,3-trifluoro-2-chloropropionaldehyde
D
- 431-54-9
3,3,3-trifluoro-2-chloropropionyl chloride
| Conditions | Yield |
|---|---|
| With sulfuryl dichloride; dibenzoyl peroxide In 2,4-dichloro-benzotrifluoride; water at 50℃; for 2.08333h; Product distribution / selectivity; | |
| With sulfuryl dichloride; 2,2'-azobis(isobutyronitrile) In 2,4-dichloro-benzotrifluoride at 50 - 65℃; for 2h; Product distribution / selectivity; | |
| With trichloroisocyanuric acid In acetonitrile at 50℃; for 4.08333h; Product distribution / selectivity; |
- 460-40-2
3,3,3-trifluoropropanal
A
- 41463-83-6
3,3,3-trifluoropropanoyl chloride
B
- 19256-25-8
3,3,3-trifluoro-2-chloropropionaldehyde
C
- 82107-24-2
2,2-dichloro-3,3,3-trifluoro-propionaldehyde
| Conditions | Yield |
|---|---|
| With sulfuryl dichloride; 2,2'-azobis(isobutyronitrile) In acetonitrile at 50℃; for 4.08333h; Product distribution / selectivity; |
- 460-40-2
3,3,3-trifluoropropanal
A
- 41463-83-6
3,3,3-trifluoropropanoyl chloride
B
- 2516-99-6
3,3,3-Trifluoropropionic acid
C
- 19256-25-8
3,3,3-trifluoro-2-chloropropionaldehyde
D
- 82107-24-2
2,2-dichloro-3,3,3-trifluoro-propionaldehyde
| Conditions | Yield |
|---|---|
| With sulfuryl dichloride; 2,2'-azobis(isobutyronitrile) In acetonitrile at 50℃; for 4.08333h; Product distribution / selectivity; |
- 460-40-2
3,3,3-trifluoropropanal
A
- 41463-83-6
3,3,3-trifluoropropanoyl chloride
B
- 2516-99-6
3,3,3-Trifluoropropionic acid
C
- 19256-25-8
3,3,3-trifluoro-2-chloropropionaldehyde
| Conditions | Yield |
|---|---|
| With sulfuryl dichloride; 2,2'-azobis(isobutyronitrile) In toluene at 50℃; for 2.08333h; Product distribution / selectivity; |
3,3,3-Trifluoropropanoyl chloride Specification
The Propanoyl chloride,3,3,3-trifluoro-, with the CAS registry number 41463-83-6, is also known as ZINC12953050. This chemical's molecular formula is C3H2ClF3O and molecular weight is 146.5. Its IUPAC name is called 3,3,3-trifluoropropanoyl chloride. When you are using this chemical, please be cautious about it. This chemical may destroy living tissue on contact and may cause inflammation to the skin or other mucous membranes.
Physical properties of Propanoyl chloride,3,3,3-trifluoro-: (1)ACD/LogP: 0.95; (2)ACD/LogD (pH 5.5): 0.946; (3)ACD/LogD (pH 7.4): 0.946; (4)ACD/BCF (pH 5.5): 3.082; (5)ACD/BCF (pH 7.4): 3.082; (6)ACD/KOC (pH 5.5): 77.902; (7)ACD/KOC (pH 7.4): 77.902; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.335; (11)Molar Refractivity: 21.283 cm3; (12)Molar Volume: 102.952 cm3; (13)Surface Tension: 20.338 dyne/cm; (14)Density: 1.423 g/cm3; (15)Enthalpy of Vaporization: 29.201 kJ/mol; (16)Boiling Point: 48.369 °C at 760 mmHg; (17)Vapour Pressure: 310.965 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(C(=O)Cl)C(F)(F)F
(2)InChI: InChI=1S/C3H2ClF3O/c4-2(8)1-3(5,6)7/h1H2
(3)InChIKey: VOSQLWCTKGQTAY-UHFFFAOYSA-N
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