[ CAS No. 79128-08-8 ]

Name: 79128-08-8|1,3-Diisopropoxybenzene|98%
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3d Animation Molecule Structure of 79128-08-8

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Quality Control of [ 79128-08-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 79128-08-8 ]

SDS Specification

Alternatived Products of [ 79128-08-8 ]

Product Details of [ 79128-08-8 ]

CAS No. :	79128-08-8	MDL No. :	MFCD07784412
Formula :	C₁₂H₁₈O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REKFSOLBSHAFDG-UHFFFAOYSA-N
M.W :	194.27 g/mol	Pubchem ID :	10985468
Synonyms :

Calculated chemistry of [ 79128-08-8 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.65
TPSA :	18.46 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.0617 mg/ml ; 0.000318 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.0249 mg/ml ; 0.000128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0577 mg/ml ; 0.000297 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.68

Safety of [ 79128-08-8 ]

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

Application In Synthesis of [ 79128-08-8 ]

* 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 [ 79128-08-8 ]
Downstream synthetic route of [ 79128-08-8 ]

[ 79128-08-8 ] Synthesis Path-Upstream 1~5

1
[ 75-26-3 ]
[ 108-46-3 ]
[ 79128-08-8 ]

Reference： [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 7, p. 1982 - 1986[2] Angew. Chem., 2018, vol. 130, # 7, p. 2000 - 2004,5
[3] Journal of the American Chemical Society, 2004, vol. 126, # 40, p. 13028 - 13032
[4] European Journal of Inorganic Chemistry, 2016, vol. 2016, # 21, p. 3513 - 3523
[5] Chemistry - A European Journal, 2009, vol. 15, # 29, p. 7167 - 7179
[6] Journal of Organometallic Chemistry, 1998, vol. 569, # 1-2, p. 147 - 157
[7] Heterocycles, 2004, vol. 63, # 6, p. 1375 - 1392
[8] European Journal of Inorganic Chemistry, 2015, vol. 2015, # 35, p. 5743 - 5750
[9] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 5, p. 1558 - 1567
[10] Journal of the Chemical Society, 1932, p. 869,872
[11] Patent: JP5989572, 2016, B2, . Location in patent: Paragraph 0085; 0086; 0087

2
[ 75-30-9 ]
[ 108-46-3 ]
[ 79128-08-8 ]

Reference： [1] Patent: EP1445249, 2004, A1, . Location in patent: Page 117
[2] Patent: CN105593235, 2016, A, . Location in patent: Paragraph 0198; 0200

3
[ 5323-87-5 ]
[ 1636-01-7 ]
[ 79128-08-8 ]
[ 123507-48-2 ]

Reference： [1] Journal of Organic Chemistry, 1990, vol. 55, # 1, p. 358 - 360

4
[ 75-29-6 ]
[ 108-46-3 ]
[ 79128-08-8 ]

Reference： [1] Journal of the American Chemical Society, 1947, vol. 69, p. 3086
[2] Journal of the American Chemical Society, 1931, vol. 53, p. 3397,3405
[3] Journal of the American Chemical Society, 1947, vol. 69, p. 3086
[4] Journal of the American Chemical Society, 1931, vol. 53, p. 3397,3405

5
[ 79128-08-8 ]
[ 787618-22-8 ]

Reference： [1] Journal of the American Chemical Society, 2004, vol. 126, # 40, p. 13028 - 13032

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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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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.
P273	Avoid release to the environment.
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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Response
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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.
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P320
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash 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.
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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
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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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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Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 90 - 130℃; for 13h;	10.0 g of resorcin, 87.8 g of potassium carbonate, and 54 ML of isopropyl iodide were suspended in 100 ML of N,N-dimethylformamide, and this suspension was stirred for 10 hours at 90 to 110C. After the reaction mixture was filtered out, 43.9 g of potassium carbonate and 27 ML of isopropyl iodide were added to the filtrate, and this mixture was stirred for 3 hours at 120 to 130C. The reaction mixture was added to a mixture of ethyl acetate and water, and adjusted to PH 2 with 6M hydrochloric acid, and then the organic phase was separated therefrom.. After the resultant organic phase was washed with water and a saturated sodium chloride solution successively, the washed phase was dried over anhydrous magnesium sulfate, and the solvent was distilled out under reduced pressure. The resultant residue was purified by silica gel column chromatography [eluent; hexane:ethyl acetate=10:1] to yield 6.68 g of 1,3-diisopropoxybenzene as light brown oil. NMR(90MHz,CDCl3) delta value: 1.32(12H,d,J=6.1Hz), 4.30-4.72(2H,m), 6.42-6.51(3H,m), 7.03-7.23(1H,m)
		at 10 Potassium carbonate (138g, 1.0mol) was added to compound 1 (55.0g, 0.5mol) in THFSolution (a 500 mL), and the mixture was stirred at 10 2 hours. At 10 will isopropyl iodide(162g, 1.0mol) added thereto. The temperature was raised to 70 deg.] C, the mixture was stirred for 14 hours. PassThe reaction solution was filtered, and the filtrate was concentrated. By using petroleum ether as eluent, concentrate purified by silica gel columnThereof, whereby the compound 2.

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
H304	May be fatal if swallowed and enters airways
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
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
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

[ CAS No. 79128-08-8 ]

Quality Control of [ 79128-08-8 ]

Related Doc. of [ 79128-08-8 ]

Product Details of [ 79128-08-8 ]

Calculated chemistry of [ 79128-08-8 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 79128-08-8 ]

Application In Synthesis of [ 79128-08-8 ]

[ 79128-08-8 ] Synthesis Path-Upstream 1~5

[ 79128-08-8 ] Synthesis Path-Downstream 1~58

Related Functional Groups of [ 79128-08-8 ]

Aryls

Ethers

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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Related Functional Groups of
[ 79128-08-8 ]