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| CAS No.: | 81-21-0 |
|---|---|
| Name: | Dicyclopentadiene diepoxide |
| Molecular Structure: | |
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| 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%.
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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%.
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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) | Effect | 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. |