[ CAS No. 97-53-0 ] {[proInfo.proName]}

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2D 3D

Structure of 97-53-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 97-53-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 97-53-0 ]

SDS Specification

Alternatived Products of [ 97-53-0 ]

Product Details of [ 97-53-0 ]

CAS No. :	97-53-0	MDL No. :	MFCD00008654
Formula :	C₁₀H₁₂O₂	Boiling Point :	-
Linear Structure Formula :	CH₂CHCH₂(CH₃O)C₆H₃OH	InChI Key :	RRAFCDWBNXTKKO-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	3314
Synonyms :	4-Allyl-2-methoxyphenol;4-Allylguaiacol;NSC 209525;Allylguaiacol;Eugenic acid	Chemical Name :	4-Allyl-2-methoxyphenol

Calculated chemistry of [ 97-53-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.06
TPSA :	29.46 Å²

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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.569 mg/ml ; 0.00347 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.49 mg/ml ; 0.00298 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.265 mg/ml ; 0.00161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Safety of [ 97-53-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P272-P273-P280-P302+P352-P305+P351+P338-P333+P313-P337+P313-P501	UN#:	N/A
Hazard Statements:	H317-H319-H401	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 97-53-0 ]

* 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 [ 97-53-0 ]

[ 97-53-0 ] Synthesis Path-Downstream 1~6

1
[ 85614-43-3 ]
[ 62-53-3 ]
[ 97-53-0 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1919,vol. 418,p. 102

2
[ 97-53-0 ]
[ 2305-13-7 ]
[ 20736-21-4 ]

Reference： [1]Synlett,2005,p. 3011 - 3013
[2]European Journal of Organic Chemistry,2015,vol. 2015,p. 2470 - 2481
[3]Acta chemica Scandinavica. Series B: Organic chemistry and biochemistry,1980,vol. 34,p. 15 - 20

3
[ 97-53-0 ]
[ 2305-13-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1997,vol. 7,p. 3081 - 3084

4
[ 85614-43-3 ]
[ 97-53-0 ]

Yield	Reaction Conditions	Operation in experiment
	With lithium chloride; In N,N-dimethyl-formamide; for 12h;Reflux; Inert atmosphere;	To a solution of the ester (1.0 g) in N,N-dimethylformamide (2 ml), taken in a 2 necked RB fitted with a water condenser and a nitrogen inlet, lithium chloride (0.190 g) was added and the reaction mixture was heated to reflux for 12h. At the end of 12 h the reaction mixture was quenched with water and the organics were extracted with diethyl ether and were analyzed by HPLC. Conversion was 98% and the purity of crude para-eugenol was 93.4 % (HPLC area %).

Reference： [1]Justus Liebigs Annalen der Chemie,1919,vol. 418,p. 102
[2]Patent: WO2015/15445,2015,A2 .Location in patent: Paragraph 0138

5
[ 41014-43-1 ]
[ 97-53-0 ]
2-((4-allyl-2-methoxyphenoxy)methyl)benzo[d]oxazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68%	With potassium carbonate; In acetone; for 4h;Reflux;	General procedure: To a solution of various substituted phenols (1 mmol) in dry acetone (30 mL) K2CO3 (1 mmol)and compound 3 or 4 (1 mmol) were added. After being stirred for 4 h at reflux temperature, thereaction mixture was cooled, filtered, and concentrated under vacuum. Then the residue was dilutedwith 30 mL ethyl acetate and sequentially washed with 30 mL 1 M HCl, aq. NaHCO3 solution andbrine in order. The organic layer was dried over MgSO4 and concentrated in vacuo. Purification of theresidue by chromatography on silica gel furnished target compounds. 1H-NMR, 13C-NMR and massspectroscopy (MS) of compounds 5a-m and 6a-m are shown in Supplementary Materials.

Reference： [1]Molecules,2018,vol. 23

6
[ 106-86-5 ]
[ 97-53-0 ]
octakis(dimethylsiloxy)octasilsesquioxane [ No CAS ]
C₈₈H₁₅₂O₃₂Si₁₆ [ No CAS ]

Reference： [1]Organometallics,2019,vol. 38,p. 3018 - 3024

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Isomers

Technical Information

• Acidity of Phenols • 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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[ 97-53-0 ]

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Code	Phrase
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P234	Keep only in original container.
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P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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P251	Pressurized container: Do not pierce or burn, even after use.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
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P270	Do not eat, drink or smoke when using this product.
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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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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
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P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
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.
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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.
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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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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
P402	Store in a dry place.
P403	Store in a well-ventilated place.
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P413
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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.
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P501	Dispose of contents/container to ...
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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
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H222	Extremely flammable aerosol
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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
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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. 97-53-0 ] {[proInfo.proName]}

Quality Control of [ 97-53-0 ]

Related Doc. of [ 97-53-0 ]

Product Details of [ 97-53-0 ]

Calculated chemistry of [ 97-53-0 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 97-53-0 ]

Application In Synthesis of [ 97-53-0 ]

[ 97-53-0 ] Synthesis Path-Downstream 1~6

Technical Information

Related Functional Groups of [ 97-53-0 ]

Aryls

Alkenyls

Ethers

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 97-53-0 ]