[ CAS No. 1667-01-2 ] {[proInfo.proName]}

Name: 1667-01-2|2',4',6'-Trimethylacetophenone|98%
Brand: Ambeed
SKU: A601665
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3d Animation Molecule Structure of 1667-01-2

Structure of 1667-01-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1667-01-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1667-01-2 ]

Product Details of [ 1667-01-2 ]

CAS No. :	1667-01-2	MDL No. :	MFCD00008735
Formula :	C₁₁H₁₄O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XWCIICLTKWRWCI-UHFFFAOYSA-N
M.W :	162.23	Pubchem ID :	15461
Synonyms :

Calculated chemistry of [ 1667-01-2 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.53
TPSA :	17.07 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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	3.6
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.229 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.315 mg/ml ; 0.00194 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0212 mg/ml ; 0.000131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Safety of [ 1667-01-2 ]

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

Application In Synthesis of [ 1667-01-2 ]

* 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 [ 1667-01-2 ]
Downstream synthetic route of [ 1667-01-2 ]

[ 1667-01-2 ] Synthesis Path-Upstream 1~7

1
[ 50690-12-5 ]
[ 6682-69-5 ]
[ 1667-01-2 ]
[ 4408-60-0 ]

Reference： [1] Tetrahedron, 1997, vol. 53, # 49, p. 16789 - 16794

2
[ 50690-12-5 ]
[ 6682-69-5 ]
[ 1667-01-2 ]
[ 41841-19-4 ]
[ 99376-43-9 ]

Reference： [1] Journal of Organic Chemistry, 1985, vol. 50, # 26, p. 5612 - 5615
[2] Journal of Organic Chemistry, 1985, vol. 50, # 26, p. 5612 - 5615

3
[ 67-56-1 ]
[ 50690-12-5 ]
[ 6682-69-5 ]
[ 1667-01-2 ]
[ 41841-19-4 ]
[ 99376-43-9 ]

Reference： [1] Journal of Organic Chemistry, 1985, vol. 50, # 26, p. 5612 - 5615

4
[ 1667-01-2 ]
[ 4225-92-7 ]

Reference： [1] Patent: EP1215208, 2002, A2, . Location in patent: Example C(57)
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 10, p. 4098 - 4110
[3] Journal of the American Chemical Society, 1984, vol. 106, # 9, p. 2630 - 2636
[4] Journal of the Chemical Society, Chemical Communications, 1981, # 19, p. 1016 - 1017
[5] Journal fuer Praktische Chemie (Leipzig), 1932, vol. <2> 133, p. 259,267 Anm. 2
[6] Journal of the American Chemical Society, 1939, vol. 61, p. 2362,2363
[7] Tetrahedron Letters, 1989, vol. 30, # 38, p. 5163 - 5166
[8] Journal of the American Chemical Society, 1984, vol. 106, # 9, p. 2630 - 2636
[9] Patent: US5464847, 1995, A,
[10] Journal of Organometallic Chemistry, 2010, vol. 695, # 18, p. 2118 - 2125
[11] Patent: US2011/230486, 2011, A1, . Location in patent: Page/Page column 9
[12] Patent: WO2013/82324, 2013, A1, . Location in patent: Paragraph 00263
[13] Tetrahedron Letters, 2013, vol. 54, # 52, p. 7175 - 7179

5
[ 1667-01-2 ]
[ 4225-92-7 ]
[ 408511-50-2 ]

Reference： [1] Journal of the Chemical Society, Chemical Communications, 1989, # 20, p. 1548 - 1549

6
[ 1667-01-2 ]
[ 80238-12-6 ]

Reference： [1] Journal of the American Chemical Society, 1921, vol. 43, p. 928
[2] Journal of the Chemical Society, 1924, vol. 125, p. 2436
[3] Journal of the Chemical Society, 1924, vol. 125, p. 2436

7
[ 1667-01-2 ]
[ 102653-80-5 ]
[ 80238-12-6 ]

Reference： [1] American Chemical Journal, 1898, vol. 20, p. 789[2] Chemische Berichte, 1899, vol. 32, p. 2289

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P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
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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.
P231 + P232	Handle under inert gas. Protect from moisture.
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P321
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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.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
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P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
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.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Yield	Reaction Conditions	Operation in experiment
	With bromine; In water; acetic acid;	PREPARATION I 2-bromo-1-(2,4,6-trimethylphenyl)-1-ethanone (Compound 1) Dissolve 0.3 mol of 1-(2,4,6-trimethylphenyl)-1-ethanone in 200 ml of glacial acetic acid, and add 31.8 g of bromine dropwise while maintaining the reaction medium at a temperature below 10 C. When the addition is complete, allow the reaction medium to return to room temperature and leave at this temperature for 2 hours. Then pour the reaction medium into 500 ml of ice-cold water and extract the aqueous phase with ethyl ether. Wash the organic extracts with saturated aqueous sodium bicarbonate solution and then with salt water, and dry over anhydrous magnesium sulphate. After evaporation of the solvent, an oil is obtained, which may be used without further purification.
	With copper(ll) bromide; In ethyl acetate; for 1.5h;Reflux;	Synthesis of Exemplary Aminothiazoles and the Related Intermediates2-Bromo-1-mesitylethanone. To a solution of 1-mesitylethanone (1.02 g, 6.27 mmol) in EtOAc (50 mL) was added copper(II) bromide (CuBr2, 2.85 g, 12.8 mmol). The reaction mixture was heated at reflux for 90 min. The solution was allowed to cool down, and the resultant solids were filtered off and washed with EtOAc. The filtrate was concentrated under reduced pressure to give crude 2-bromo-1-mesitylethanone (1.67 g) as yellow oil: 1H NMR (500 MHz, CDCl3) delta 6.87 (2H, s), 4.27 (2 H, s), 2.31 (3H, s), 2.22 (6H, s).
	With copper(ll) bromide; In ethyl acetate; for 1.5h;Reflux;	To a solution of 1-mesitylethanone (1.02 g, 6.27 mmol) in EtOAc (50 mL) was added copper(II) bromide (CuBr2, 2.85 g, 12.8 mmol). Thereaction mixture was heated at reflux for 90 mm. The solution was allowed to cool down, andthe resultant solids were filtered off and washed with EtOAc. The filtrate was concentrated under reduced pressure to give crude 2-bromo-1-mesitylethanone (1.67 g) as yellow oil: 1H NMR (500 MHz, CDCl3) delta 6.87 (s, 2 H), 4.27 (s, 2H), 2.31 (s, 3 H), 2.22 (s, 6 H).

Yield	Reaction Conditions	Operation in experiment
	With alkaline permanganate
	With alkaline potassium permanganate at 0℃;
	Multi-step reaction with 2 steps 1: sulfur 2: aq.-ethanolic NaOH

	With selenium(IV) oxide
	With pyridine; selenium(IV) oxide
	With pyridine; selenium(IV) oxide at 110℃; for 4h; Inert atmosphere;
	With pyridine; selenium(IV) oxide at 90 - 110℃; for 5h; Inert atmosphere;

Yield	Reaction Conditions	Operation in experiment
81%	With water; oxygen In methanol; dimethyl sulfoxide at 80℃; for 20h; Autoclave;
76%	With oxygen; palladium diacetate; trifluoroacetic acid In water; dimethyl sulfoxide at 70℃; for 10h; Sealed tube; regioselective reaction;
71%	With tert.-butylhydroperoxide; air; (Pd(IiPr)Cl₂)2 In methanol at 35℃; for 24h;

[ CAS No. 1667-01-2 ] {[proInfo.proName]}

Quality Control of [ 1667-01-2 ]

Related Doc. of [ 1667-01-2 ]

Product Details of [ 1667-01-2 ]

Calculated chemistry of [ 1667-01-2 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1667-01-2 ]

Application In Synthesis of [ 1667-01-2 ]

[ 1667-01-2 ] Synthesis Path-Upstream 1~7

[ 1667-01-2 ] Synthesis Path-Downstream 1~30

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

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Inquiry

68%	With manganese(IV) oxide; palladium dichloride In water; acetonitrile at 60℃; for 26h;
98%Chromat.	With oxygen; copper(l) chloride In ethanol; water; 1,3,5-trimethyl-benzene at 75℃; for 36h;
68 %Chromat.	With (2-(2-pyridyl)benzoxazole)Pd(MeCN)2(OTf)2; dihydrogen peroxide In water; acetonitrile at 50℃; for 24h;
68 %Chromat.	With [(2-(pyridin-2-yl)naphtho[1,2-d]oxazole)Pd(NCMe)₂][OTf]₂; water; oxygen In methanol at 60℃; for 24h; Inert atmosphere;

Yield	Reaction Conditions	Operation in experiment
97%	With [carbonylchlorohydrido{bis[2-(diphenylphosphinomethyl)ethyl]amino}ethylamino] ruthenium(II); potassium <i>tert</i>-butylate In toluene at 125℃; for 24h; Schlenk technique; Inert atmosphere; Glovebox;
78%	With potassium <i>tert</i>-butylate In 5,5-dimethyl-1,3-cyclohexadiene at 150℃; for 24h; Inert atmosphere; Sealed tube; Green chemistry;	2.2. General Procedure 1 General procedure: A 10 mL microwave vial equipped with a stirrer bar was charged with Ketone (0.5 mmol) and KOt-Bu (56.1 mg, 0.5 mmol, 1 equiv.) The vial was sealed with a cap and was placed under vacuum. After 5 minutes it was flushed with nitrogen and the cycle was repeated three times. Under nitrogen the vial was then charged with xylenes (0.5 mL) and 3-pentanol (3.0 mmol, 6 equiv.). The mixture was left to react at 150 °C for 24 h. It was then cooled, washed with EtOAc (25 mL) and transferred to a separatory funnel filled with brine (25 mL). The organic layer was collected and the aqueous phase was washed with EtOAc (2 x 25 mL). The organics were combined, dried over MgSO4, filtered and concentrated in vacuo to give the crude product.
53%	With trimethylamine-N-oxide; (1,4-dimethyl-5,7-diphenyl-1,2,3,4-tetrahydro-6H-cyclopenta[b]pyrazin-6-one) irontricarbonyl complex3; sodium t-butanolate In toluene at 110℃; for 24h; Schlenk technique; Inert atmosphere; chemoselective reaction;

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