[ CAS No. 93-51-6 ] {[proInfo.proName]}

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2D 3D

Structure of 93-51-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 93-51-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 93-51-6 ]

SDS Specification

Alternatived Products of [ 93-51-6 ]

Product Details of [ 93-51-6 ]

CAS No. :	93-51-6	MDL No. :	MFCD00002378
Formula :	C₈H₁₀O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PETRWTHZSKVLRE-UHFFFAOYSA-N
M.W :	138.16	Pubchem ID :	7144
Synonyms :	2-Methoxy-4-methylphenol;p-Creosol;NSC 4969;p-Methylguaiacol;4-methyl Guaiacol	Chemical Name :	2-Methoxy-4-methylphenol

Calculated chemistry of [ 93-51-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.92
TPSA :	29.46 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.21 mg/ml ; 0.00876 mol/l
Class :	Soluble
Log S (Ali) :	-1.79
Solubility :	2.25 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	0.68 mg/ml ; 0.00492 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 93-51-6 ]

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 [ 93-51-6 ]

* 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 [ 93-51-6 ]

[ 93-51-6 ] Synthesis Path-Downstream 1~3

1
[ 93-51-6 ]
[ 175137-21-0 ]
4-(2-methoxy-4-methylphenoxy)-7-methylthieno[3,2-d]pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
66%	With caesium carbonate; In DMA; at 100℃; for 12h;	A suspension of 4 -chloro-7-methyl-thieno [3 , 2- dl pyrimidine (500 mg, 2.71 mmol) , 2 -me thoxy- 4 -methyl -phenol <n="52"/>(393 mg, 2.84 mmol) and cesium carbonate (971 mg, 2.98 mtnol) in DMA (5 mL) was stirred at 100 C for 12 hrs. The reaction mixture was poured into water, extracted with ether for three times. The organic layer was washed with water, dried over sodium sulfate, filtered and evaporated. The solid residue was triturated in hexane and dried in vacuum, giving the Example title compound (513 rag, 66%) as a white powder which was used in the next step without further purification.

Reference： [1]Patent: WO2007/79173,2007,A2 .Location in patent: Page/Page column 50; 51

2
lignin, softwood Kraft black liquor [ No CAS ]
[ 95-87-4 ]
[ 6380-23-0 ]
[ 106-44-5 ]
[ 620-17-7 ]
[ 93-51-6 ]
[ 2785-87-7 ]
[ 4463-33-6 ]
[ 3209-13-0 ]
[ 2896-67-5 ]
[ 7786-61-0 ]
[ 2785-89-9 ]
[ 24599-58-4 ]
[ 5932-68-3 ]
[ 2503-46-0 ]
[ 14059-92-8 ]
[ 121-33-5 ]
[ 95-48-7 ]
[ 90-05-1 ]
[ 498-02-2 ]
[ 108-95-2 ]

Reference： [1]Green Chemistry,2013,vol. 15,p. 2904 - 2912

3
[ 100-84-5 ]
[ 93-51-6 ]
[ 5307-05-1 ]
[ 2896-67-5 ]

Reference： [1]ChemCatChem,2017,vol. 9,p. 2512 - 2522

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Isomers

Technical Information

• Acidity of Phenols • Alkyl Halide Occurrence • 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 • Hydrogenolysis of Benzyl Ether • Nomenclature of Ethers • Oxidation of Phenols • Pechmann Coumarin Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Ethers • Reactions of Benzene and Substituted Benzenes • Reactions of Ethers • Reimer-Tiemann Reaction • Vilsmeier-Haack Reaction

Historical Records

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[ 93-51-6 ]

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4-Ethyl-2-methoxyphenol

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Ghs Precautionary Statements

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Code	Phrase
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P220	Keep/Store away from clothing/combustible materials.
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P222	Do not allow contact with air.
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P242	Use only non-sparking tools.
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P262	Do not get in eyes, on skin, or on clothing.
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P285	In case of inadequate ventilation wear respiratory protection.
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Response
Code	Phrase
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P320
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P321
P322
P330	Rinse mouth.
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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:
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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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.
Storage
Code	Phrase
P401
P402	Store in a dry place.
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P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
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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
H223	Flammable aerosol
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H240	Heating may cause an explosion
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H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H373	May cause damage to organs through prolonged or repeated exposure
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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. 93-51-6 ] {[proInfo.proName]}

Quality Control of [ 93-51-6 ]

Related Doc. of [ 93-51-6 ]

Product Details of [ 93-51-6 ]

Calculated chemistry of [ 93-51-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 93-51-6 ]

Application In Synthesis of [ 93-51-6 ]

[ 93-51-6 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 93-51-6 ]

Aryls

Ethers

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 93-51-6 ]