[ CAS No. 82-86-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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

2D 3D

Structure of 82-86-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 82-86-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 82-86-0 ]

SDS Specification

Alternatived Products of [ 82-86-0 ]

Product Details of [ 82-86-0 ]

CAS No. :	82-86-0	MDL No. :	MFCD00003805
Formula :	C₁₂H₆O₂	Boiling Point :	-
Linear Structure Formula :	C₁₀H₆(CO)₂	InChI Key :	AFPRJLBZLPBTPZ-UHFFFAOYSA-N
M.W :	182.18	Pubchem ID :	6724
Synonyms :		Chemical Name :	Acenaphthylene-1,2-dione

Calculated chemistry of [ 82-86-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.61
TPSA :	34.14 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.342 mg/ml ; 0.00188 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	0.931 mg/ml ; 0.00511 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.4
Solubility :	0.00724 mg/ml ; 0.0000397 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Safety of [ 82-86-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 82-86-0 ]

* 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 [ 82-86-0 ]

[ 82-86-0 ] Synthesis Path-Downstream 1~10

1
[ 613-73-0 ]
[ 82-86-0 ]
[ 72851-41-3 ]

Reference： [1]Journal of the American Chemical Society,1951,vol. 73,p. 436,440

2
[ 82-86-0 ]
[ 569-51-7 ]

Reference： [1]Gazzetta Chimica Italiana,1924,vol. 54,p. 992

3
[ 13321-74-9 ]
[ 82-86-0 ]
2-(2,5-Dimethoxy-4-methyl-phenyl)-2-hydroxy-2H-acenaphthylen-1-one [ No CAS ]
(1R,2R)-1,2-Bis-(2,5-dimethoxy-4-methyl-phenyl)-acenaphthene-1,2-diol [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1996,vol. 61,p. 5246 - 5256

4
[ 82-86-0 ]
alkaline permanganate [ No CAS ]
[ 518-05-8 ]
[ 569-51-7 ]
[ 3112-43-4 ]

Reference： [1]Gazzetta Chimica Italiana,1924,vol. 54,p. 992

5
[ 54523-47-6 ]
[ 82-86-0 ]
7,9-bis(4-bromophenyl)-8H-cyclopenta[a]acenaphthylen-8-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
88%	With potassium hydroxide; In ethanol; at 85℃; for 48h;	Acenaphthenequinone (6.9 g, 38 mmol) and 1,3-bis (4-bromophenyl) propan-2-one (14 g, 38 mmol) was added to ethanol (300 mL), then potassium hydroxide (KOH) (6.4 g, 114 mmol) was added and the mixture was stirred and refluxed at 85 C. for 48 hours. After lowering the temperature to ordinary temperature and adding 200 mL of water, the produced solid was filtered and then dried to produce [Compound B-1] (17.3 g, yield 88%).
30%	With potassium hydroxide; In ethanol; for 24h;Inert atmosphere; Reflux;	Synthesis of 2 was performed according to the published description in the literature [32]. The mixture containing 2.09 g(5 mmol) of compound 1 and 0.91 g (5 mmol) of acenaphthylene-1,2-dione was heated up to the reflux temperature in dryethanol. Then, the reaction was sustained by adding a solution of KOH (1.5 M) over 5 min. The reaction color changed todark green after 10 min and it refluxed for 24 h. For the purpose of purification, the flask content was filtered and the crudeproduct was washed with cold toluene several times to yield 30% of compound 2 as a dark green solid. m.p. 400-405 C;Anal. Calcd. for C27H14Br2O(514.22): C, 63.07; H, 2.74; Br, 31.08; O,3.11. Found: C, 63.21; H, 2.88.

Reference： [1]Chemical Communications,2015,vol. 51,p. 4477 - 4480
[2]Doklady Chemistry,2012,vol. 442,p. 23 - 29
[3]Chemistry - A European Journal,2012,vol. 18,p. 14745 - 14751
[4]Chemical Communications,2012,vol. 48,p. 5007 - 5009
[5]Journal of the American Chemical Society,2017,vol. 139,p. 10506 - 10513
[6]Synthesis,2020,vol. 52,p. 2535 - 2540
[7]Patent: JP2016/505507,2016,A .Location in patent: Paragraph 0149; 0150
[8]Synlett,2011,p. 1293 - 1295
[9]Turkish Journal of Chemistry,2021,vol. 45,p. 42 - 49

6
[ 120-46-7 ]
[ 82-86-0 ]
[ 76606-39-8 ]
[ 1398122-76-3 ]

Reference： [1]Organic Letters,2012,vol. 14,p. 4894 - 4897,4

7
[ 15862-94-9 ]
[ 82-86-0 ]
[ 1178940-55-0 ]

Yield	Reaction Conditions	Operation in experiment
32%		General procedure: All materials were dried for one day at 120 C. Chloride and carbonyl derivatives were introduced into a Schlenk of 30 mL. Products were put in vacuo, then under nitrogen. An appropriate volume of anhydrous DMF was added after 10 min of nitrogen bubbling. The solution was vigorously stirred for 20 min at -20 C. TDAE was added slowly under inert atmosphere. The reaction was stirred for one hour. The second reaction phase was performed at rt or at temperature according to procedure of synthesis. The reaction was hydrolysed with distilled water after TLC analysis clearly showed that the chloride 1 had been totally consumed. The aqueous solution was extracted with dichloromethane and the combined organic layers washed with brine then dried on MgSO4.

Reference： [1]European Journal of Medicinal Chemistry,2014,vol. 76,p. 445 - 459

8
[ 80058-84-0 ]
[ 82-86-0 ]
{bis[N,N′-(4-bromo-2,6-diisopropylphenyl)imino]acenaphthene}dibromonickel [ No CAS ]

Reference： [1]Organometallics,2018,vol. 37,p. 1358 - 1367

9
[ 80058-84-0 ]
[ 82-86-0 ]
C₃₆H₃₈Br₂N₂ [ No CAS ]

Reference： [1]Organometallics,2018,vol. 37,p. 1358 - 1367

10
[ 10167-97-2 ]
[ 82-86-0 ]
2-(5-methoxypyridin-2-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2019,vol. 84,p. 2112 - 2125

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Isomers

Technical Information

• 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 • Grignard Reaction • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • 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 • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reformatsky Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Stobbe Condensation • Tebbe Olefination • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction

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P230	Keep wetted
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P232	Protect from moisture.
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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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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Response
Code	Phrase
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P321
P322
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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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P378
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P391	Collect spillage. Hazardous to the aquatic environment
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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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.
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P401
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H301	Toxic if swallowed
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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. 82-86-0 ] {[proInfo.proName]}

Quality Control of [ 82-86-0 ]

Related Doc. of [ 82-86-0 ]

Product Details of [ 82-86-0 ]

Calculated chemistry of [ 82-86-0 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 82-86-0 ]

Application In Synthesis of [ 82-86-0 ]

[ 82-86-0 ] Synthesis Path-Downstream 1~10

Technical Information

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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