[ CAS No. 208-96-8 ] {[proInfo.proName]}

Name: 208-96-8|Acenaphthylene|96%
Brand: Ambeed
SKU: A188932
Price: 5.0 USD
Availability: InStock
Rating: 96 (29 reviews)

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Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
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3d Animation Molecule Structure of 208-96-8

Structure of 208-96-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 208-96-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 208-96-8 ]

CAS No. :	208-96-8	MDL No. :	MFCD00003806
Formula :	C₁₂H₈	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HXGDTGSAIMULJN-UHFFFAOYSA-N
M.W :	152.19	Pubchem ID :	9161
Synonyms :

Calculated chemistry of [ 208-96-8 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.88
TPSA :	0.0 Å²

Pharmacokinetics

GI absorption :	Low
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) :	-4.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	3.94
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	4.36
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	3.44

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0199 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0349 mg/ml ; 0.000229 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0111 mg/ml ; 0.0000728 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.29

Safety of [ 208-96-8 ]

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 208-96-8 ]

* 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 [ 208-96-8 ]
Downstream synthetic route of [ 208-96-8 ]

[ 208-96-8 ] Synthesis Path-Upstream 1~2

1
[ 208-96-8 ]
[ 18435-67-1 ]
[ 5693-27-6 ]

Reference： [1] Bulletin of the Chemical Society of Japan, 1981, vol. 54, # 1, p. 240 - 244

2
[ 208-96-8 ]
[ 187086-32-4 ]

Reference： [1] Patent: CN107778199, 2018, A,

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[ 208-96-8 ]

A1267695[ 189811-56-1 ]

Acenaphthylene-13C6

Reason: Stable Isotope

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Yield	Reaction Conditions	Operation in experiment
89%	In benzene for 72h;
89%	In acetonitrile at 20℃; for 0.666667h;
	With pyridine; thionyl chloride

Yield	Reaction Conditions	Operation in experiment
80%	With 2,3-dicyano-5,6-dichloro-p-benzoquinone In toluene for 24h; Reflux;
77%	With oxygen; 2,3-dicyano-5,6-dichloro-p-benzoquinone; sodium nitrite In toluene at 120℃; for 8h;
41%	With manganese(IV) oxide In benzene for 30h; Heating;

18%	With Marshall's acid; copper(II) sulfate In acetic acid at 80 - 85℃; for 4h;
	Katalytische Dehydrierung;
	at 760 - 770℃; beim Leiten durch ein verzinntes Eisenrohr;
	Leiten durch ein rotgluehendes Qurazrohr in CO₂-Atmosphaere;
	at 450 - 475℃; beim Leiten ueber Bleioxyd;
	beim Ueberleiten ueber erhitztes Bleioxyd;
	With zinc molybdate; nitrogen; magnesium at 550 - 600℃;
	With magnesium oxide-coal catalyst; nitrogen at 760 - 780℃;
	With zinc oxide-aluminium oxide-coal catalyst; steam at 550℃;
	With steam; silicon; molybdenum at 760 - 780℃;
	With mixed catalystene; steam at 600℃;
	With lead vanadate-catalyst at 300 - 450℃; im Luftstrom;
	With selenium(IV) oxide at 150 - 170℃;
	With lead(II) oxide at 660℃;
	With aluminum oxide; steam stream; zinc(II) oxide at 620℃; Reagens 4: CaO;
	With chloranil; xylene at 140℃;
	With tetrachloromethane; N-Bromosuccinimide Erhitzen des Reaktionsprodukts mit Pyridin;
	beim Leiten durch ein rotgluehendes Quarzrohr;
	at 760 - 770℃; beim Leiten durch ein verzinntes Eisenrohr;
	With nickel at 300℃;
	With lead(II) oxide
	With manganese (IV)-oxide-aluminium oxide catalyst at 450 - 485℃;
	beim Leiten durch ein Quarzrohr in CO₂-Atmosphaere;
	Multi-step reaction with 2 steps 1: CCl₄; dibenzoyl peroxide; <i>N</i>-bromo-succinimide 2: zinc-powder; ethanol
	Multi-step reaction with 2 steps 1: aluminium chloride; carbon disulfide 2: bei der Zinkstaub-Destillation
	Multi-step reaction with 2 steps 1: lead dioxide; glacial acetic acid 2: thionyl chloride; pyridine
	Multi-step reaction with 2 steps 1: Pb₃O₄ / 60 - 70 °C 2: 520 °C / Erhitzen im Kohlendioxyd-Strom

Yield	Reaction Conditions	Operation in experiment
	With ozone
18 g	With potassium dichromate; acetic acid at 80℃; for 6h;	1 Example 1 In the reaction bottle, Add 15 g of acenaphthylene to 500 mL of glacial acetic acid. Add 59 g of potassium dichromate, Stir well at room temperature and slowly heat up to 80 ° C. Keep the temperature for 6h, TLC monitors the reaction of the raw materials completely, Pour the reaction solution into 2000 mL of ice water. There is solid precipitation, Filter the reaction solution, After drying the filter cake, 18 g of 1,8-naphthalic anhydride was obtained.
16 g	With acetic acid at 20 - 80℃; for 6h;	1 Example 1 In the reaction flask, 15 g of acenaphthene was added to 500 mL of glacial acetic acid.Add 55 g of sodium dichromate, stir evenly at room temperature, and slowly heat up to 80 ° C.Maintaining the temperature for 6 h, TLC monitored the reaction of the starting material completely.The reaction solution was poured into 2000 mL of ice water while hot, and a solid precipitated.The reaction solution was filtered under suction, and the filter cake was dried to obtain 16 g of 1,8-naphthalic anhydride.

[ CAS No. 208-96-8 ] {[proInfo.proName]}

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