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Cas Database

Name	3-(Trifluoromethyl)benzoyl chloride	EINECS	218-844-5
CAS No.	2251-65-2	Density	1.396 g/cm³
PSA	17.07000	LogP	3.08440
Solubility	decomposes in water	Melting Point	N/A
Formula	C₈H₄ClF₃O	Boiling Point	185.5 °C at 760 mmHg
Molecular Weight	208.567	Flash Point	75.5 °C
Transport Information	UN 3265 8/PG 2	Appearance	clear light yellow liquid
Safety	26-36/37/39-45-8	Risk Codes	34-37-29
Molecular Structure		Hazard Symbols	C
Synonyms	m-Toluoylchloride, a,a,a-trifluoro-(7CI,8CI);3-[Trifluoromethyl]phenylcarbonyl chloride;NSC 88307;m-(Trifluoromethyl)benzoyl chloride;	Article Data	79

3-(Trifluoromethyl)benzoyl chloride Synthetic route

: 454-92-2
3-(trifluoromethyl)benzoic acid

: 2251-65-2
3-(Trifluoromethyl)benzoyl chloride

Conditions

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

: 349-76-8
3'-(trifluoromethyl)acetophenone

: 2251-65-2
3-(Trifluoromethyl)benzoyl chloride

Conditions

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.

: 402-26-6
3-(trifluoromethyl)phenylmagnesium bromide

: 2251-65-2
3-(Trifluoromethyl)benzoyl chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: carbon dioxide 2: thionyl chloride View Scheme

: 2557-13-3
3-trifluoromethylbenzoic acid methyl ester

: 2251-65-2
3-(Trifluoromethyl)benzoyl chloride

Conditions

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

Conditions	Yield
With oxalyl dichloride In dichloromethane; N,N-dimethyl-formamide

: 454-89-7
3-Trifluoromethylbenzaldehyde

: 2251-65-2
3-(Trifluoromethyl)benzoyl chloride

Conditions

Conditions	Yield
With tert.-butylhydroperoxide; N-chloro-succinimide; tris(2,2'-bipyridyl)ruthenium dichloride In acetonitrile at 20℃; for 24h; Sealed tube; Irradiation;

: 401-81-0
m-trifluoromethylphenyl iodide

aroyl chloride: aroyl chloride

: 2251-65-2
3-(Trifluoromethyl)benzoyl chloride

Conditions

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

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

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

: [(R)-4-Benzenesulfonyl-4-((R)-1-hydroxy-pentyl)-cyclopent-2-enyl]-acetic acid methyl ester

: (1R*,4S*,1'R*)-1-[4-(methoxycarbonylmethyl)-1-(phenylsulfonyl)-cyclopent-2-enyl]pentyl 3-trifluoromethylbenzoate

Conditions

Conditions	Yield
With dmap In pyridine at 20℃; for 19h;	100%

3-(Trifluoromethyl)benzoyl chloride Chemical Properties

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

3-(Trifluoromethyl)benzoyl chloride Safety Profile

Hazard Codes: Corrosive 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

3-(Trifluoromethyl)benzoyl chloride 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.

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