CAS No.81-21-0,Dicyclopentadiene diepoxide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	81-21-0
Name:	Dicyclopentadiene diepoxide
Article Data:	34

Formula:	C₁₀H₁₂O₂
Molecular Weight:	164.204
Synonyms:	4,7-Methanoindan,1,2:5,6-diepoxyhexahydro- (6CI,8CI);1,2:5,6-Diepoxyhexahydro-4,7-methanoindan;Bicyclopentadiene dioxide;DCPDDO;NSC 24262;NSC 30544;NSC 34460;NSC 54738;NSC56357;
EINECS:	201-334-1
Density:	1.379 g/cm³
Melting Point:	185-189 °C
Boiling Point:	326.3 °C at 760 mmHg
Flash Point:	134.4 °C
Solubility:	Soluble in water.
Appearance:	white to yellow-beige crystals
Hazard Symbols:	Xn
Risk Codes:	22-36
Safety:	26
Transport Information:	UN 2811 6.1/PG 3
PSA:	25.06000
LogP:	0.80700

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The systematic name of Bicyclopentadiene dioxide is 1,2:5,6-Diepoxyhexahydro-4,7-methanoindan. With the CAS registry number 81-21-0 and EINECS 201-334-1, it is also named as 2,4-Methano-2H-bisoxireno(a,f)indene, octahydro-. The other registry numbers are 106342-07-8, 21090-47-1, 29475-56-7 and 4168-48-3. The classification code is Skin / Eye Irritant. It is white to yellow-beige crystals which is highly toxic and flammable. When heated to decomposition it emits acrid smoke and irritating fumes. So the storage environment should be ventilate, low-temperature and dry. Additionally, keep this chemical separate from raw materials of food.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.01; (4)ACD/LogD (pH 7.4): 1.01; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 25.06 Å²; (9)Index of Refraction: 1.614; (10)Molar Refractivity: 41.53 cm³; (11)Molar Volume: 119 cm³; (12)Polarizability: 16.46×10^-24 cm³; (13)Surface Tension: 55.2 dyne/cm; (14)Enthalpy of Vaporization: 54.59 kJ/mol; (15)Vapour Pressure: 0.000414 mmHg at 25°C; (16)Exact Mass: 164.08373; (17)MonoIsotopic Mass: 164.08373; (18)Topological Polar Surface Area: 25.1; (19)Heavy Atom Count: 12; (20)Complexity: 277.

Preparation of Bicyclopentadiene dioxide: It can be obtained by 3a,4,7,7a-tetrahydro-1H-4,7-methano-indene. This reaction needs reagent tert-butyl hydroperoxide, catalytic agent (C₅H₅)₂MoCl₂ and solvent benzene at temperature of 100 °C. The reaction time is 4.0 hours. The yield is 98.4%.

Uses of Bicyclopentadiene dioxide: It can be used to produce endo-3-hydroxy-exo-9-oxa-exo-tetracyclo[5.3.1.02,6.08,10]undecane. This reaction needs reagent LiAlH₄ and solvent diethyl ether at temperature of 35-40 °C. The reaction time is 8 hours. The yield is 66%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also very toxic by inhalation. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
1. Smiles:C1[C@@H]2[C@@H]3[C@@H]([C@@H]1[C@@H]1[C@@H]2O1)C[C@@H]1[C@@H]3O1
2. InChI:InChI=1/C10H12O2/c1-4-3-2-6-10(11-6)7(3)5(1)9-8(4)12-9/h3-10H,1-2H2

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mammal (species unspecified)	LC50	inhalation	10gm/m³/1H (10000mg/m³)	"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 778, 1986.
mouse	LD50	intravenous	56mg/kg (56mg/kg)	U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04159,
rabbit	LD50	skin	8gm/kg (8000mg/kg)	Union Carbide Data Sheet. Vol. 10/5/1961,
rat	LD50	oral	210mg/kg (210mg/kg)	Union Carbide Data Sheet. Vol. 10/5/1961,
rat	LDLo	intraperitoneal	11mg/kg (11mg/kg)	"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 778, 1986.