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CAS No.: | 41463-83-6 |
---|---|
Name: | 3,3,3-TRIFLUOROPROPIONYL CHLORIDE |
Article Data: | 22 |
Molecular Structure: | |
Formula: | C3H2ClF3O |
Molecular Weight: | 146.496 |
Synonyms: | 3,3,3-Trifluoropropionyl chloride;Trifluoromethylacetyl chloride; |
Density: | 1.423 g/cm3 |
Boiling Point: | 48.369 °C at 760 mmHg |
Flash Point: | -16.946 °C |
Hazard Symbols: | C, Xi |
PSA: | 17.07000 |
LogP: | 1.70420 |
3,3,3-Trifluoropropionic acid
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% |
3,3,3-trifluoropropanal
A
3,3,3-trifluoropropanoyl chloride
B
3,3,3-Trifluoropropionic acid
C
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 |
3,3,3-trifluoropropanal
A
3,3,3-trifluoropropanoyl chloride
B
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 |
3,3,3-trifluoropropanal
3,3,3-trifluoropropanoyl chloride
Conditions | Yield |
---|---|
With chlorine at 20℃; for 4h; Neat (no solvent); UV-irradiation; chemoselective reaction; | 39% |
3,3,3-trifluoropropanal
A
3,3,3-trifluoropropanoyl chloride
B
3,3,3-trifluoro-2-chloropropionaldehyde
C
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; |
3,3,3-trifluoropropanal
A
3,3,3-trifluoropropanoyl chloride
B
3,3,3-Trifluoropropionic acid
C
3,3,3-trifluoro-2-chloropropionaldehyde
D
3,3,3-trifluoro-2-chloropropionyl chloride
E
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; |
3,3,3-trifluoropropanal
A
3,3,3-trifluoropropanoyl chloride
B
3,3,3-Trifluoropropionic acid
C
3,3,3-trifluoro-2-chloropropionaldehyde
D
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; |
3,3,3-trifluoropropanal
A
3,3,3-trifluoropropanoyl chloride
B
3,3,3-trifluoro-2-chloropropionaldehyde
C
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; |
3,3,3-trifluoropropanal
A
3,3,3-trifluoropropanoyl chloride
B
3,3,3-Trifluoropropionic acid
C
3,3,3-trifluoro-2-chloropropionaldehyde
D
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; |
3,3,3-trifluoropropanal
A
3,3,3-trifluoropropanoyl chloride
B
3,3,3-Trifluoropropionic acid
C
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; |
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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