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[ CAS No. 106263-50-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}

2D 3D

Chemical Structure| 106263-50-7

Chemical Structure| 106263-50-7

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Quality Control of [ 106263-50-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 106263-50-7 ]

SDS Specification

Alternatived Products of [ 106263-50-7 ]

Product Citations

Product Details of [ 106263-50-7 ]

CAS No. :	106263-50-7	MDL No. :	MFCD03844205
Formula :	C₁₀H₉ClO₃	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JIFTXSSZTRPMNW-UHFFFAOYSA-N
M.W :	212.63	Pubchem ID :	20274428
Synonyms :

Calculated chemistry of [ 106263-50-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.03
TPSA :	54.37 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	1.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.44 mg/ml ; 0.00678 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	1.14 mg/ml ; 0.00537 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.15 mg/ml ; 0.000705 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Safety of [ 106263-50-7 ]

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

Application In Synthesis of [ 106263-50-7 ]

* 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 [ 106263-50-7 ]

[ 106263-50-7 ] Synthesis Path-Downstream 1~12

1
[ 108-30-5 ]
[ 106-46-7 ]
[ 106263-50-7 ]

Reference： [1]Pharmaceutical bulletin,1954,vol. 2,p. 152 - 154

2
[ 108-30-5 ]
[ 108-90-7 ]
[ 106263-50-7 ]

Reference： [1]Pharmaceutical bulletin,1954,vol. 2,p. 152 - 154

3
[ 106263-50-7 ]
[ 3034-19-3 ]
γ-(2-nitrophenylhydrazono)-2-chlorophenylbutanoic acid [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,1986,vol. 23,p. 119 - 124

4
4-<2-chloro-phenyl>-4-oxo-butyric acid methyl ester(?) [ No CAS ]
[ 106263-50-7 ]

Reference： [1]Journal of Organic Chemistry,1950,vol. 15,p. 785,787

5
[ 106263-50-7 ]
[ 106263-49-4 ]

Reference： [1]Journal of Heterocyclic Chemistry,1986,vol. 23,p. 119 - 124

6
[ 106263-50-7 ]
[ 106263-38-1 ]

Reference： [1]Journal of Heterocyclic Chemistry,1986,vol. 23,p. 119 - 124

7
[ 106263-50-7 ]
[ 106263-52-9 ]

Reference： [1]Journal of Heterocyclic Chemistry,1986,vol. 23,p. 119 - 124

8
[ 106263-50-7 ]
[ 67-63-0 ]
isopropyl 4-chlorophenyl-4-oxobutanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
99%	With sulfuric acid; for 144.0h;Reflux;	50 g (235 mmol) of <strong>[106263-50-7]4-chlorophenyl-4-oxobutanoic acid</strong> were solubilized in 300 ml of isopropanol, 0.63 ml (11.76 mmol) of sulfuric acid were added to this solution. The mixture was refluxed with heating for 6 d with magnetic stirring. After returning to r.t., the mixture was concentrated in vacuo, the crude residue was directly purified by flash chromatography on a silica gel cartridge (eluent: 100% dichloromethane). 59.83 g (yield=>99%) of isopropyl 4-chlorophenyl-4-oxobutanoate were obtained as a colorless oil. LC-MS: m/z=255 (MH+) UV purity at 254 nm=95%. 1H NMR (300 MHz, DMSO) δ 8.13-7.85 (m, 2H), 7.70-7.47 (m, 2H), 4.86 (dt, J=12.5, 6.3 Hz, 1H), 3.29-3.22 (m, 2H), 2.65-2.54 (m, 2H), 1.16 (d, J=6.3 Hz, 6H).

Reference： [1]Patent: US9777015,2017,B2 .Location in patent: Page/Page column 118

9
[ 106263-50-7 ]
(+)-5-(2-chlorophenyl)dihydrofuran-2(3H)-one [ No CAS ]

Reference： [1]Organic Letters,2020,vol. 22,p. 818 - 822

10
[ 106263-50-7 ]
C₁₀H₁₁ClO₃ [ No CAS ]

Reference： [1]Organic Letters,2020,vol. 22,p. 818 - 822

11
[ 108-30-5 ]
[ 694-80-4 ]
[ 106263-50-7 ]

Reference： [1]Organic Letters,2020,vol. 22,p. 818 - 822

Yield	Reaction Conditions	Operation in experiment
56%	With bromobenzene; magnesium; In tetrahydrofuran; at -40 - 0℃; for 1.5h;	General procedure: At -40 C, glutaric anhydride (B) (60mmol) / anhydrous THF (125mL)Slowly add 2chlorophenylmagnesium bromide (A ') / THF (50mL) to the solutionMagnesium filings (55 mmol) and bromobenzene (45 mmol) were generated in situ in the solution. after finishing,At the same temperature, the reaction mixture was continuously stirred for 1.5 hours,It was then cooled with 1N hydrochloric acid (250 mL). The mixture was extracted with ethyl acetate (250 mL3), and the extract was dried over anhydrous MgSO4,Concentrated in vacuo to give crude 5- (2-chlorophenyl) -5-oxovaleric acid (1'a),It was recrystallized from petroleum ether and ethyl acetate with a yield of 32%.

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

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[ 106263-50-7 ]

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
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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.
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Code	Phrase
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P321
P322
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P378
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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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
P402	Store in a dry place.
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P422
P402 + P404	Store in a dry place. Store in a closed container.
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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
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H242	Heating may cause a fire
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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
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H314	Causes severe skin burns and eye damage
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H316	Causes mild skin irritation
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H319	Causes serious eye irritation
H320	Causes eye irritation
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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

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