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| CAS No.: | 2251-65-2 |
|---|---|
| Name: | 3-(Trifluoromethyl)benzoyl chloride |
| Article Data: | 79 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H4ClF3O |
| Molecular Weight: | 208.567 |
| Synonyms: | m-Toluoylchloride, a,a,a-trifluoro-(7CI,8CI);3-[Trifluoromethyl]phenylcarbonyl chloride;NSC 88307;m-(Trifluoromethyl)benzoyl chloride; |
| EINECS: | 218-844-5 |
| Density: | 1.396 g/cm3 |
| Boiling Point: | 185.5 °C at 760 mmHg |
| Flash Point: | 75.5 °C |
| Solubility: | decomposes in water |
| Appearance: | clear light yellow liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34-37-29 |
| Safety: | 26-36/37/39-45-8 |
| Transport Information: | UN 3265 8/PG 2 |
| PSA: | 17.07000 |
| LogP: | 3.08440 |
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- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
| Conditions | Yield |
|---|---|
| Stage #1: 3-(trifluoromethyl)benzoic acid With N,N-dimethyl-formamide In dichloromethane at 0℃; for 0.0833333h; Stage #2: With oxalyl dichloride In dichloromethane at 20℃; for 12h; | 100% |
| With thionyl chloride | |
| With thionyl chloride |
| Conditions | Yield |
|---|---|
| Stage #1: 3'-(trifluoromethyl)acetophenone With pyridine; disulfur dichloride In chlorobenzene at 20℃; for 2h; Stage #2: With sulfuryl dichloride In chlorobenzene at 20 - 132℃; for 15.5h; | 87% |
| With pyridine; disulfur dichloride at 137℃; for 20h; | 76 %Spectr. |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: carbon dioxide 2: thionyl chloride View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: sodium hydroxide / methanol / 20 °C 1.2: pH 2 2.1: thionyl chloride / dichloromethane / 2 h / 40 °C View Scheme |
- 3416-93-1
2-(4,5-Dihydro-1,3-oxazol-2-yl)aniline
- 454-92-2
3-(trifluoromethyl)benzoic acid
- 2251-65-2
3-(Trifluoromethyl)benzoyl chloride
| Conditions | Yield |
|---|---|
| With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide |
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; N-chloro-succinimide; tris(2,2'-bipyridyl)ruthenium dichloride In acetonitrile at 20℃; for 24h; Sealed tube; Irradiation; |
| Conditions | Yield |
|---|---|
| With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In toluene at 100℃; for 12h; |
- 79-37-8
oxalyl dichloride
- 454-92-2
3-(trifluoromethyl)benzoic acid
- 2251-65-2
3-(Trifluoromethyl)benzoyl chloride
| Conditions | Yield |
|---|---|
| In dichloromethane; N,N-dimethyl-formamide at 0 - 20℃; for 1h; |
- 6638-79-5
N,O-dimethylhydroxylamine*hydrochloride
- 2251-65-2
3-(Trifluoromethyl)benzoyl chloride
- 116332-62-8
N-methoxy-N-methyl-3-trifluoromethylbenzamide
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane at 0 - 20℃; for 0.5h; | 100% |
| With triethylamine In dichloromethane at 5℃; for 0.5h; | 98% |
| With sodium hydroxide In water at -20℃; pH=7.5 - 8; Temperature; Reagent/catalyst; Solvent; | 90% |
- 2251-65-2
3-(Trifluoromethyl)benzoyl chloride
| Conditions | Yield |
|---|---|
| With dmap In pyridine at 20℃; for 19h; | 100% |
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Chemistry
Molecule structure of m-(Trifluoromethyl)benzoyl chloride (CAS NO.2251-65-2):
IUPAC Name: 3-(Trifluoromethyl)benzoyl chloride
Molecular Formula: C8H4ClF3O
Molecular Weight: 208.564970 g/mol
Boiling Point: 184-186 °C at 750 mm Hg(lit.)
Flash Point: 75.5 °C
Density:1.383 g/mL at 25 °C(lit.)
Index of Refraction: 1.467
Molar Refractivity: 41.47 cm3
Molar Volume: 149.3 cm3
Polarizability: 16.44×10-24 cm3
Surface Tension: 29.5 dyne/cm
Water Solubility: decomposes
Sensitive: Lachrymatory
XLogP3: 3.9
H-Bond Acceptor: 4
Rotatable Bond Count: 1
Exact Mass: 207.990277
MonoIsotopic Mass: 207.990277
Topological Polar Surface Area: 17.1
Heavy Atom Count: 13
Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=O)Cl
InChI: InChI=1S/C8H4ClF3O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H
InChIKey: RUJYJCANMOTJMO-UHFFFAOYSA-N
EINECS: 218-844-5
Product Categories: Chemical intermediate for Flumecinol; Aromatic Halides (substituted); Benzotrifluoride Series
Safety Profile
Hazard Codes: 
C
Risk Statements: 34-37-29
R34:Causes burns.
R37:Irritating to respiratory system
R29:Contact with water liberates toxic gas.
Safety Statements: 26-36/37/39-45-8
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S8:Keep container dry.
RIDADR: UN 3265 8/PG 2
WGK Germany: 3
F: 19-21
Hazard Note: Corrosive/Lachrymatory
TSCA: T
HazardClass: 8
PackingGroup: II
Specification
m-(Trifluoromethyl)benzoyl chloride (CAS NO.2251-65-2) is also named as 3-(Trifluoromethyl)benzoyl chloride ; NSC 88307 ; alpha,alpha,alpha-Trifluoro-m-toluoyl chloride ; m-Toluoyl chloride, alpha,alpha,alpha-trifluoro- ; Benzoyl chloride, 3-(trifluoromethyl)- m-(Trifluoromethyl)benzoyl chloride (CAS NO.2251-65-2) is clear light yellow liquid.