[ CAS No. 41818-96-6 ]

Name: 41818-96-6|1,3-Dimethyl-2-(trifluoromethyl)benzene|95%
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SKU: A594358
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Quality Control of [ 41818-96-6 ]

COA NMR CNMR HPLC LC-MS

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Alternatived Products of [ 41818-96-6 ]

Product Details of [ 41818-96-6 ]

CAS No. :	41818-96-6	MDL No. :	MFCD14525527
Formula :	C₉H₉F₃	Boiling Point :	154.7±35.0°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	174.16 g/mol	Pubchem ID :	-
Synonyms :

Calculated chemistry of of [ 41818-96-6 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.38
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	4.47
Log Po/w (MLOGP) :	3.98
Log Po/w (SILICOS-IT) :	3.75
Consensus Log Po/w :	3.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.0612 mg/ml ; 0.000352 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.104 mg/ml ; 0.000596 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0154 mg/ml ; 0.0000883 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.07

Safety of [ 41818-96-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 41818-96-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 41818-96-6 ]

[ 41818-96-6 ] Synthesis Path-Downstream 1~24

1
[ 542-88-1 ]
[ 41818-96-6 ]
[ 41818-98-8 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid

Reference： [1]Yagupol'skii,L.M. et al. [Journal of Organic Chemistry USSR (English Translation), 1973, vol. 9, # 4, p. 710 - 716][Zhurnal Organicheskoi Khimii, 1973, vol. 9, # 4, p. 689 - 696]

2
[ 41818-96-6 ]
[ 42175-45-1 ]

Yield	Reaction Conditions	Operation in experiment
	With nitric acid at 180℃;

Reference： [1]Lukmanov,V.G. et al. [Journal of Organic Chemistry USSR (English Translation), 1973, vol. 9, # 5, p. 1046 - 1050][Zhurnal Organicheskoi Khimii, 1973, vol. 9, # 5, p. 1019 - 1024]

3
[ 3360-57-4 ]
[ 41818-96-6 ]

Yield	Reaction Conditions	Operation in experiment
	With copper In quinoline at 250℃;

Reference： [1]Yagupol'skii,L.M. et al. [Journal of Organic Chemistry USSR (English Translation), 1973, vol. 9, # 4, p. 710 - 716][Zhurnal Organicheskoi Khimii, 1973, vol. 9, # 4, p. 689 - 696]

4
[ 576-22-7 ]
[ 2923-18-4 ]
[ 41818-96-6 ]

Yield	Reaction Conditions	Operation in experiment
87%	With 1-Methylpyrrolidine; copper(l) iodide at 160℃; for 60h;
	With copper(l) iodide In 1-methyl-pyrrolidin-2-one at 160℃;

Reference： [1]Van Der Boom, Milko E.; Ben-David, Yehoshoa; Milstein, David [Journal of the American Chemical Society, 1999, vol. 121, # 28, p. 6652 - 6656]
[2]DeCosta, Dayal; Pincock, James [Journal of Organic Chemistry, 2002, vol. 67, # 26, p. 9484 - 9487]

5
[ 41818-96-6 ]
[ 238074-65-2 ]

Yield	Reaction Conditions	Operation in experiment
50%	With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane for 2h; Heating;

Reference： [1]Van Der Boom, Milko E.; Ben-David, Yehoshoa; Milstein, David [Journal of the American Chemical Society, 1999, vol. 121, # 28, p. 6652 - 6656]

6
[ 41818-96-6 ]
[ 84796-70-3 ]
[ 80245-28-9 ]
[ 78164-31-5 ]

Yield	Reaction Conditions	Operation in experiment
	In acetonitrile for 1.33333h; Irradiation;

Reference： [1]DeCosta, Dayal; Pincock, James [Journal of Organic Chemistry, 2002, vol. 67, # 26, p. 9484 - 9487]

7
[ 80245-28-9 ]
[ 41818-96-6 ]
[ 78164-31-5 ]

Yield	Reaction Conditions	Operation in experiment
	In acetonitrile for 0.333333h; Irradiation;

Reference： [1]DeCosta, Dayal; Pincock, James [Journal of Organic Chemistry, 2002, vol. 67, # 26, p. 9484 - 9487]

8
[ 78164-31-5 ]
[ 41818-96-6 ]
[ 80245-28-9 ]
[ 86845-29-6 ]

Yield	Reaction Conditions	Operation in experiment
	In acetonitrile for 11.0833h; Irradiation;

Reference： [1]DeCosta, Dayal; Pincock, James [Journal of Organic Chemistry, 2002, vol. 67, # 26, p. 9484 - 9487]

9
[ 41818-96-6 ]
[ 207556-33-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 50 percent / NBS, AIBN / CCl₄ / 2 h / Heating 2: 76 percent / acetone / 2 h / Heating

Reference： [1]Van Der Boom, Milko E.; Ben-David, Yehoshoa; Milstein, David [Journal of the American Chemical Society, 1999, vol. 121, # 28, p. 6652 - 6656]

10
[ 41818-96-6 ]
[ 393-05-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1: aq. H₂SO₄ 2: aq. HNO₃ 3: aq. KOH, KMnO₄ 4: SF₄ / 100 - 220 °C 5: SO₃/H₂SO₄ / 120 °C 6: Cu / quinoline / 180 - 200 °C

Reference： [1]Yagupol'skii,L.M. et al. [Journal of Organic Chemistry USSR (English Translation), 1973, vol. 9, # 4, p. 710 - 716][Zhurnal Organicheskoi Khimii, 1973, vol. 9, # 4, p. 689 - 696]

11
[ 41818-96-6 ]
[ 41818-99-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: aq. H₂SO₄ 2: aq. HNO₃

Reference： [1]Yagupol'skii,L.M. et al. [Journal of Organic Chemistry USSR (English Translation), 1973, vol. 9, # 4, p. 710 - 716][Zhurnal Organicheskoi Khimii, 1973, vol. 9, # 4, p. 689 - 696]

12
[ 41818-96-6 ]
[ 41819-03-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1: aq. H₂SO₄ 2: aq. HNO₃ 3: aq. KOH, KMnO₄ 4: SF₄ / 100 - 220 °C 5: aq. NH₃ / 130 °C 6: P₂O₅

Reference： [1]Yagupol'skii,L.M. et al. [Journal of Organic Chemistry USSR (English Translation), 1973, vol. 9, # 4, p. 710 - 716][Zhurnal Organicheskoi Khimii, 1973, vol. 9, # 4, p. 689 - 696]

13
[ 41818-96-6 ]
[ 41819-02-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: aq. H₂SO₄ 2: aq. HNO₃ 3: aq. KOH, KMnO₄ 4: SF₄ / 100 - 220 °C 5: aq. NH₃ / 130 °C

Reference： [1]Yagupol'skii,L.M. et al. [Journal of Organic Chemistry USSR (English Translation), 1973, vol. 9, # 4, p. 710 - 716][Zhurnal Organicheskoi Khimii, 1973, vol. 9, # 4, p. 689 - 696]

14
[ 41818-96-6 ]
[ 41819-04-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: aq. H₂SO₄ 2: aq. HNO₃ 3: aq. KOH, KMnO₄ 4: SF₄ / 100 - 220 °C 5: SO₃/H₂SO₄ / 120 °C

Reference： [1]Yagupol'skii,L.M. et al. [Journal of Organic Chemistry USSR (English Translation), 1973, vol. 9, # 4, p. 710 - 716][Zhurnal Organicheskoi Khimii, 1973, vol. 9, # 4, p. 689 - 696]

15
[ 41818-96-6 ]
[ 41819-01-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: aq. H₂SO₄ 2: aq. HNO₃ 3: aq. KOH, KMnO₄ 4: SF₄ / 100 - 220 °C

Reference： [1]Yagupol'skii,L.M. et al. [Journal of Organic Chemistry USSR (English Translation), 1973, vol. 9, # 4, p. 710 - 716][Zhurnal Organicheskoi Khimii, 1973, vol. 9, # 4, p. 689 - 696]

16
[ 41818-96-6 ]
[ 41819-00-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: aq. H₂SO₄ 2: aq. HNO₃ 3: aq. KOH, KMnO₄

Reference： [1]Yagupol'skii,L.M. et al. [Journal of Organic Chemistry USSR (English Translation), 1973, vol. 9, # 4, p. 710 - 716][Zhurnal Organicheskoi Khimii, 1973, vol. 9, # 4, p. 689 - 696]

17
[ 608-28-6 ]
potassium trimethoxy(trifluoromethyl)boranuide [ No CAS ]
[ 41818-96-6 ]

Yield	Reaction Conditions	Operation in experiment
59%	With copper(l) iodide; 1,10-Phenanthroline In dimethyl sulfoxide at 60℃; for 16h; Inert atmosphere;

Reference： [1]Location in patent: experimental part Knauber, Thomas; Arikan, Fatih; Roeschenthaler, Gerd-Volker; Goossen, Lukas J. [Chemistry - A European Journal, 2011, vol. 17, # 9, p. 2689 - 2697]

18
[ 608-28-6 ]
(1,10-phenanthroline)(trifluoromethyl)copper (I) [ No CAS ]
[ 41818-96-6 ]

Yield	Reaction Conditions	Operation in experiment
87 %Spectr.	In N,N-dimethyl-formamide at 20℃; for 18h; Inert atmosphere;

Reference： [1]Morimoto, Hiroyuki; Tsubogo, Tetsu; Litvinas, Nichole D.; Hartwig, John F. [Angewandte Chemie - International Edition, 2011, vol. 50, # 16, p. 3793 - 3798]

19
[ 81290-20-2 ]
[ 108-38-3 ]
[ 41818-96-6 ]
[ 93841-19-1 ]
[ 86845-29-6 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium fluoride; silver trifluoromethanesulfonate In 1,2-dichloro-ethane at 85℃; for 24h; Inert atmosphere; Darkness;

Reference： [1]Ye, Yingda; Lee, Shin Hee; Sanford, Melanie S. [Organic Letters, 2011, vol. 13, # 20, p. 5464 - 5467]

Yield	Reaction Conditions	Operation in experiment
70%	Stage #1: With copper(l) iodide; 1,10-Phenanthroline; N,N-dimethyl acetamide In dimethyl sulfoxide for 0.5h; Stage #2: In dimethyl sulfoxide at 60℃; for 16h;	25 Example 22 Preparation of 4-(trifluoromethyl)bromobenzene General procedure: To a 10 mL branched flask was added potassium 4-methyl-1- (trifluoromethyl) -2,6,7-trioxa-1-borabicyclo [2.2.2] octane-1-id ) (354 mg, 1.5 mmol), copper (I) iodide (19.0 mg, 0.1 mmol) and 1,10-phenanthroline (18.0 mg, 0.1 mmol) DMSO / DMA mixed solvent (4/1, 2 mL) was added and stirred for 30 minutes. Thereafter, 4-iodobromobenzene (141 mg, 0.5 mmol) was added, and the reaction was carried out at 60 ° C. for 16 hours. After completion of the reaction, the mixture was cooled to room temperature, extracted with diethyl ether, washed with saturated brine, dried over magnesium sulfate, filtered and concentrated to give a crude product. The obtained crude product was analyzed by NMR to find that the objective product 4- (trifluoromethyl) bromobenzene was produced at a yield of 88%. 19 F-NMR (376 MHz, CDCl 3): δ = -63.2 (s, 3 F).
87 %Spectr.

21
[ 1246013-66-0 ]
[ 81290-20-2 ]
[ 41818-96-6 ]

Yield	Reaction Conditions	Operation in experiment
46 %Spectr.	Stage #1: 1-(2,6-dimethylphenyl)-3,3-diisopropyltriaz-1-ene With methyl iodide at 110℃; Inert atmosphere; Stage #2: (trifluoromethyl)trimethylsilane With potassium fluoride; copper(l) iodide In 1-methyl-pyrrolidin-2-one at 60℃; for 16h; Inert atmosphere;

Reference： [1]Hafner, Andreas; Braese, Stefan [Advanced Synthesis and Catalysis, 2013, vol. 355, # 5, p. 996 - 1000]

22
[ 608-28-6 ]
[ 81290-20-2 ]
[ 41818-96-6 ]

Yield	Reaction Conditions	Operation in experiment
27 %Chromat.	With potassium fluoride; copper(l) iodide; 1,10-Phenanthroline; Trimethyl borate In dimethyl sulfoxide at 60℃; for 5h; Inert atmosphere;

Reference： [1]Gonda, Zsombor; Kovacs, Szabolcs; Weber, Csaba; Gati, Tamas; Meszaros, Attila; Kotschy, Andras; Novak, Zoltan [Organic Letters, 2014, vol. 16, # 16, p. 4268 - 4271]

23
[ 93683-27-3 ]
[ 108-38-3 ]
[ 41818-96-6 ]
[ 93841-19-1 ]
[ 86845-29-6 ]

Yield	Reaction Conditions	Operation in experiment
	In 1,2-dichloro-ethane at 90℃; for 24h; Inert atmosphere; Overall yield = 75 %Spectr.; regioselective reaction;

Reference： [1]Sato, Azusa; Han, Jianlin; Ono, Taizo; Wzorek, Alicja; Aceña, José Luis; Soloshonok, Vadim A. [Chemical Communications, 2015, vol. 51, # 27, p. 5967 - 5970]

24
[ 421-83-0 ]
[ 108-38-3 ]
[ 41818-96-6 ]
[ 93841-19-1 ]
[ 86845-29-6 ]

Yield	Reaction Conditions	Operation in experiment
	With N,N,N,N-tetraethylammonium tetrafluoroborate; triethylamine In acetonitrile Electrochemical reaction; Overall yield = 57 percentSpectr.;

Reference： [1]Cantillo, David; Jud, Wolfgang; Kappe, C. Oliver; Maljuric, Snjezana [Organic Letters, 2019]

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Ghs Precautionary Statements

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Response
Code	Phrase
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P321
P322
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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 41818-96-6 ]

Quality Control of [ 41818-96-6 ]

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Product Details of [ 41818-96-6 ]

Calculated chemistry of of [ 41818-96-6 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 41818-96-6 ]

Application In Synthesis of [ 41818-96-6 ]

[ 41818-96-6 ] Synthesis Path-Downstream 1~24

Related Functional Groups of [ 41818-96-6 ]

Trifluoromethyls

Fluorinated Building Blocks

Aryls

Precautionary Statements-General

Prevention

Response

Storage

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Physical hazards

Health hazards

Environmental hazards

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[ 41818-96-6 ]