[ CAS No. 116470-67-8 ] {[proInfo.proName]}

Name: 116470-67-8|2-(Trifluoromethyl)pyrimidine|97%
Brand: Ambeed
SKU: A742431
Price: 41.0 USD
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Excepted Quantity	USD 0.00
Limited Quantity	USD 15-60
Inaccessible (Haz class 6.1), Domestic	USD 80+
Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

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3d Animation Molecule Structure of 116470-67-8

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Quality Control of [ 116470-67-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 116470-67-8 ]

SDS Specification

Alternatived Products of [ 116470-67-8 ]

Product Details of [ 116470-67-8 ]

CAS No. :	116470-67-8	MDL No. :	MFCD10698646
Formula :	C₅H₃F₃N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BQDJLAWUTBCDHK-UHFFFAOYSA-N
M.W :	148.09	Pubchem ID :	14007756
Synonyms :

Calculated chemistry of [ 116470-67-8 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.03
TPSA :	25.78 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.57

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.13 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (Ali) :	-1.25
Solubility :	8.24 mg/ml ; 0.0556 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.449 mg/ml ; 0.00303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.05

Safety of [ 116470-67-8 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 116470-67-8 ]

* 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.

Upstream synthesis route of [ 116470-67-8 ]
Downstream synthetic route of [ 116470-67-8 ]

[ 116470-67-8 ] Synthesis Path-Upstream 1~11

1
[ 81290-20-2 ]
[ 4595-60-2 ]
[ 116470-67-8 ]

Yield	Reaction Conditions	Operation in experiment
75%	Stage #1: With silver fluoride In N,N-dimethyl-formamide at 20℃; for 0.333333 h; Stage #2: With copper In N,N-dimethyl-formamide for 4 h; Stage #3: at 20℃; for 12 h;	General procedure: To a well stirred mixture of AgF (1.27 g, 10 mmol) in 10 ml of DMF, Me₃SiCF₃ (1.7 g, 12 mmol) was added at room temperature. The mixture was stirred for 20 min and copper powder (1.0 g, 15 mmol) was added. After stirring for 4 h, the formation of CuCF₃ was complete. The corresponding halogen containing compound (9 mmol) (in the case of 2,6-dibromopyridine, 4.5 mmol) was added and the reaction mixture was stirred under conditions surveyed in Table 1. The reaction was terminated unless signals of CuCF₃ were no longer detected in the ¹⁹F NMR spectra. The mixture was filtered from the solid precipitate and poured into 50 ml of water. The organic layer was extracted with diethyl ether and dried over MgSO₄. Ether was evaporated and the remainder was distilled under reduced pressure or crystallized.

Reference： [1] Journal of Fluorine Chemistry, 2012, vol. 133, p. 67 - 71

2
[ 31462-54-1 ]
[ 116470-67-8 ]

Reference： [1] Organic Letters, 2015, vol. 17, # 9, p. 2086 - 2089

3
[ 4595-60-2 ]
[ 116470-67-8 ]

Reference： [1] Chemistry - A European Journal, 2016, vol. 22, # 6, p. 2075 - 2084

4
[ 4595-60-2 ]
[ 116470-67-8 ]

Reference： [1] RSC Advances, 2016, vol. 6, # 79, p. 75465 - 75469

5
[ 2923-18-4 ]
[ 4595-60-2 ]
[ 116470-67-8 ]

Reference： [1] Journal of Organic Chemistry, 2015, vol. 80, # 5, p. 2676 - 2699
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 921 - 926

6
[ 4595-60-2 ]
[ 116470-67-8 ]

Reference： [1] Organic Letters, 2014, vol. 16, # 6, p. 1744 - 1747

7
[ 1722-12-9 ]
[ 75-61-6 ]
[ 133391-65-8 ]
[ 133391-64-7 ]
[ 116470-67-8 ]

Reference： [1] Journal of Fluorine Chemistry, 1990, vol. 50, # 3, p. 411 - 426

8
[ 1722-12-9 ]
[ 75-61-6 ]
[ 116470-67-8 ]

Reference： [1] Journal of the Chemical Society, Chemical Communications, 1988, # 10, p. 638 - 639

9
[ 77152-08-0 ]
[ 4595-60-2 ]
[ 116470-67-8 ]

Reference： [1] Journal of Organic Chemistry, 2013, vol. 78, # 22, p. 11126 - 11146

10
[ 4595-60-2 ]
[ 116470-67-8 ]

Reference： [1] Science, 2018, vol. 360, # 6392, p. 1010 - 1014

11
[ 116470-67-8 ]
[ 799557-86-1 ]

Yield	Reaction Conditions	Operation in experiment
29 g	Reflux	24 g of 2-trifluoromethylpyrimidine was added to 200 ml of acetic acid, 50 g of bromine was added dropwise, and the mixture was heated under reflux overnight, cooled, water and ethyl acetate were added, and the mixture was separated, and the organic phase was collected, dried and concentrated to give 29 g. 5-Bromo-2-trifluoromethylpyrimidine.
29 g	Reflux	Add 24g of 2-trifluoromethylpyrimidine to 200ml of acetic acid,50 g of bromine was added dropwise, and the mixture was stirred under heating and refluxed overnight.Cool, add water and ethyl acetate, extract the liquid,Collect the organic phase, dry, concentrate,29 g of 5-bromo-2-trifluoromethylpyrimidine were obtained.

Reference： [1] Patent: CN108129456, 2018, A, . Location in patent: Paragraph 0020; 0021-0022
[2] Patent: CN108218792, 2018, A, . Location in patent: Paragraph 0020; 0021; 0022

[ 116470-67-8 ] Synthesis Path-Downstream 1~16

1
[ 1722-12-9 ]
[ 75-61-6 ]
[ 133391-65-8 ]
[ 133391-64-7 ]
[ 116470-67-8 ]

Reference： [1]Journal of Fluorine Chemistry,1990,vol. 50,p. 411 - 426

2
[ 2923-18-4 ]
[ 4595-60-2 ]
[ 116470-67-8 ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 2676 - 2699
[2]Journal of the Chemical Society. Perkin transactions I,1988,p. 921 - 926

3
[ 1722-12-9 ]
[ 75-61-6 ]
[ 116470-67-8 ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1988,p. 638 - 639

5
[ 81290-20-2 ]
[ 4595-60-2 ]
[ 116470-67-8 ]

Yield	Reaction Conditions	Operation in experiment
75%		General procedure: To a well stirred mixture of AgF (1.27 g, 10 mmol) in 10 ml of DMF, Me3SiCF3 (1.7 g, 12 mmol) was added at room temperature. The mixture was stirred for 20 min and copper powder (1.0 g, 15 mmol) was added. After stirring for 4 h, the formation of CuCF3 was complete. The corresponding halogen containing compound (9 mmol) (in the case of 2,6-dibromopyridine, 4.5 mmol) was added and the reaction mixture was stirred under conditions surveyed in Table 1. The reaction was terminated unless signals of CuCF3 were no longer detected in the 19F NMR spectra. The mixture was filtered from the solid precipitate and poured into 50 ml of water. The organic layer was extracted with diethyl ether and dried over MgSO4. Ether was evaporated and the remainder was distilled under reduced pressure or crystallized.

Reference： [1]Journal of Fluorine Chemistry,2012,vol. 133,p. 67 - 71

6
[ 77152-08-0 ]
[ 4595-60-2 ]
[ 116470-67-8 ]

Reference： [1]Journal of Organic Chemistry,2013,vol. 78,p. 11126 - 11146

7
(1,10-phenanthroline)(trifluoromethyl)copper(I) [ No CAS ]
[ 4595-60-2 ]
[ 116470-67-8 ]

Reference： [1]Organic Letters,2014,vol. 16,p. 1744 - 1747

8
trimethylsilyl 2-chloro-2,2-difluoroacetate [ No CAS ]
[ 31462-54-1 ]
[ 116470-67-8 ]

Reference： [1]Organic Letters,2015,vol. 17,p. 2086 - 2089

9
[ 333-27-7 ]
[ 116470-67-8 ]
1-methyl-2-(trifluoromethyl)pyrimidinium trifluoromethanesulfonate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 2676 - 2699

10
1,10-phenanthroline trifluoroacetic acid cuprous (I) [ No CAS ]
[ 4595-60-2 ]
[ 116470-67-8 ]

Reference： [1]Chemistry - A European Journal,2016,vol. 22,p. 2075 - 2084

11
[(2,2'-bipyridine)₂Cu][O₂CCF₂Cl] [ No CAS ]
[ 4595-60-2 ]
[ 116470-67-8 ]

Reference： [1]RSC Advances,2016,vol. 6,p. 75465 - 75469

12
S-(trifluoromethyl)dimesitylsulfanium triflate [ No CAS ]
[ 4595-60-2 ]
[ 116470-67-8 ]

Reference： [1]Science,2018,vol. 360,p. 1010 - 1014

13
[ 116470-67-8 ]
[ 799557-86-1 ]

Yield	Reaction Conditions	Operation in experiment
29 g	With bromine; acetic acid;Reflux;	24 g of <strong>[116470-67-8]2-trifluoromethylpyrimidine</strong> was added to 200 ml of acetic acid, 50 g of bromine was added dropwise, and the mixture was heated under reflux overnight, cooled, water and ethyl acetate were added, and the mixture was separated, and the organic phase was collected, dried and concentrated to give 29 g. 5-Bromo-<strong>[116470-67-8]2-trifluoromethylpyrimidine</strong>.
29 g	With bromine; acetic acid;Reflux;	Add 24g of <strong>[116470-67-8]2-trifluoromethylpyrimidine</strong> to 200ml of acetic acid,50 g of bromine was added dropwise, and the mixture was stirred under heating and refluxed overnight.Cool, add water and ethyl acetate, extract the liquid,Collect the organic phase, dry, concentrate,29 g of 5-bromo-<strong>[116470-67-8]2-trifluoromethylpyrimidine</strong> were obtained.

Reference： [1]Patent: CN108129456,2018,A .Location in patent: Paragraph 0020; 0021-0022
[2]Patent: CN108218792,2018,A .Location in patent: Paragraph 0020; 0021; 0022

14
[ 116470-67-8 ]
1-benzyl-4-(2-trifluoromethylpyrimidin-5-yl)piperidin-4-ol [ No CAS ]

Reference： [1]Patent: CN108129456,2018,A
[2]Patent: CN108218792,2018,A

15
[ 116470-67-8 ]
5-(1-benzyl-1,2,3,6-tetrahydropyridin-4-yl)-2-trifluoromethylpyrimidine [ No CAS ]

Reference： [1]Patent: CN108129456,2018,A
[2]Patent: CN108218792,2018,A

16
[ 116470-67-8 ]
2-trifluoromethyl-5-(piperidin-4-yl)pyrimidine [ No CAS ]

Reference： [1]Patent: CN108129456,2018,A
[2]Patent: CN108218792,2018,A

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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
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P306	IF ON CLOTHING:
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P308	IF exposed or concerned:
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P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
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P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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P335	Brush off loose particles from skin.
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P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
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P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
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P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
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P373	DO NOT fight fire when fire reaches explosives.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
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P401
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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. 116470-67-8 ] {[proInfo.proName]}

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[ 116470-67-8 ] Synthesis Path-Upstream 1~11

[ 116470-67-8 ] Synthesis Path-Downstream 1~16

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Fluorinated Building Blocks

Trifluoromethyls

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Pyrimidines

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[ 116470-67-8 ]

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[ 116470-67-8 ]