[ CAS No. 94050-90-5 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 94050-90-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 94050-90-5 ]

SDS Specification

Alternatived Products of [ 94050-90-5 ]

Product Details of [ 94050-90-5 ]

CAS No. :	94050-90-5	MDL No. :	MFCD00274088
Formula :	C₉H₁₀O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AQIHDXGKQHFBNW-ZCFIWIBFSA-N
M.W :	182.17	Pubchem ID :	179741
Synonyms :

Calculated chemistry of [ 94050-90-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.34
TPSA :	66.76 ?2

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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	1.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	2.04 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (Ali) :	-2.33
Solubility :	0.846 mg/ml ; 0.00464 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	7.74 mg/ml ; 0.0425 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Safety of [ 94050-90-5 ]

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H318	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 94050-90-5 ]

* 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 [ 94050-90-5 ]

[ 94050-90-5 ] Synthesis Path-Downstream 1~4

1
[ 13794-15-5 ]
[ 94050-90-5 ]

Reference： [1]Patent: GB916242,1963,
Chem.Abstr.,1963,vol. 59

2
[ 100-39-0 ]
[ 94050-90-5 ]
[ 142717-28-0 ]

Reference： [1]Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals,1992,vol. 210,p. 31 - 58

3
[ 94050-90-5 ]
[ 203718-43-8 ]

Reference： [1]Journal of Materials Chemistry,1998,vol. 8,p. 353 - 362

4
[ 94050-90-5 ]
[ 71-36-3 ]
[ 87129-32-6 ]

Yield	Reaction Conditions	Operation in experiment
99.2%	With sulfuric acid; In toluene; at 85 - 108℃; for 4h;	600 mL of toluene was placed in a 1500 mL four-necked flask.<strong>[94050-90-5](R)-2-(4-hydroxyphenoxy)propionic acid</strong> 367.6 g (2.0 mol),224.2 g (3.0 mol) of n-butanol, 36.8 g of concentrated sulfuric acid catalyst, stirring,Then the temperature is raised to 85-90 C, and the reaction is kept for 4 hours.Continue to raise the temperature to 105-108 C, extract a mixture of excess n-butanol and toluene, sample HPLC analysis, to <strong>[94050-90-5](R)-2-(4-hydroxyphenoxy)propionic acid</strong> <0.3%,The reaction is over. Reduce to room temperature, add 150 mL of water to wash, and let stand for stratification.Wash again with 100 mL of water, desolvate to dryness,Get oil,That is, 473.0 g of <strong>[94050-90-5]R-(+)-2-(4-hydroxyphenoxy)propionic acid</strong> butyl ester, yield: 99.2%, content: 99.1%, optical 99.4%.

Reference： [1]Patent: CN109651140,2019,A .Location in patent: Paragraph 0027-0028; 0030-0031; 0033-0034
[2]Journal of Materials Chemistry,1998,vol. 8,p. 353 - 362

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Technical Information

? Acidity of Phenols ? Arndt-Eistert Homologation ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Chan-Lam Coupling Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Friedel-Crafts Reaction ? Halogenation of Phenols ? Hunsdiecker-Borodin Reaction ? Hydrogenolysis of Benzyl Ether ? Nomenclature of Ethers ? Oxidation of Phenols ? Passerini Reaction ? Pechmann Coumarin Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Preparation of Ethers ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Reactions of Ethers ? Reimer-Tiemann Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Ugi Reaction ? Vilsmeier-Haack Reaction

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[ 94050-90-5 ]

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
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P103	Read label before use
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Code	Phrase
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P222	Do not allow contact with air.
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P270	Do not eat, drink or smoke when using this product.
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Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
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P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
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P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
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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.
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.
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P370	In case of fire:
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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
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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.
P370 + P378	In case of fire:
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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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P402 + P404	Store in a dry place. Store in a closed container.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
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P501	Dispose of contents/container to ...
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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
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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
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Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
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H311	Toxic in contact with skin
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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

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[ CAS No. 94050-90-5 ] {[proInfo.proName]}

Quality Control of [ 94050-90-5 ]

Related Doc. of [ 94050-90-5 ]

Product Details of [ 94050-90-5 ]

Calculated chemistry of [ 94050-90-5 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 94050-90-5 ]

Application In Synthesis of [ 94050-90-5 ]

[ 94050-90-5 ] Synthesis Path-Downstream 1~4

Technical Information

Related Functional Groups of [ 94050-90-5 ]

Aryls

Ethers

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 94050-90-5 ]