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| CAS No.: | 135-01-3 |
|---|---|
| Name: | 1,2-Diethylbenzene |
| Article Data: | 76 |
| Molecular Structure: | |
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| Formula: | C10H14 |
| Molecular Weight: | 134.221 |
| Synonyms: | Benzene,o-diethyl- (8CI);1,2-Diethylbenzene;o-Diethylbenzene; |
| EINECS: | 205-170-1 |
| Density: | 0.865 g/cm3 |
| Melting Point: | -31 °C(lit.) |
| Boiling Point: | 183.5 °C at 760 mmHg |
| Flash Point: | 49.4 °C |
| Solubility: | Insoluble in water, soluble in alcohol, ether, benzene, carbon tetrachloride, acetone, heptane, isooctane and cyclohexane |
| Appearance: | Colorless transparent liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 10-36/37/38 |
| Safety: | 26-36 |
| Transport Information: | UN 2049 3/PG 3 |
| PSA: | 0.00000 |
| LogP: | 2.81140 |
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Specification
The IUPAC name of o-Diethylbenzene is 1,2-diethylbenzene. With the CAS registry number 135-01-3 and EINECS 205-170-1, it is also named as Benzene, 1,2-diethyl-. The product's categories are Arenes ;Building Blocks; Organic Building Blocks. It is colorless transparent liquid which is insoluble in water, soluble in alcohol, ether, benzene, carbon tetrachloride, acetone, heptane, isooctane and cyclohexane. When heated to decomposition it emits acrid smoke and irritating vapors. Additionally, this chemical should be sealed in the container and stored in the cool and dry place which must be away from fire, heat and oxidants.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.2; (4)ACD/LogD (pH 7.4): 4.2; (5)ACD/BCF (pH 5.5): 918.05; (6)ACD/BCF (pH 7.4): 918.05; (7)ACD/KOC (pH 5.5): 4596.41; (8)ACD/KOC (pH 7.4): 4596.41; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.496; (14)Molar Refractivity: 45.35 cm3; (15)Molar Volume: 155 cm3; (16)Polarizability: 17.97×10-24 cm3; (17)Surface Tension: 29.1 dyne/cm; (18)Density: 0.865 g/cm3; (19)Flash Point: 49.4 °C; (20)Enthalpy of Vaporization: 40.25 kJ/mol; (21)Boiling Point: 183.5 °C at 760 mmHg; (22)Vapour Pressure: 1.05 mmHg at 25°C.
Preparation of o-Diethylbenzene: It is used as comparison sample by gas chromatography. And it also can be used in organic synthesis. For example, it can be hex-3-yne and 1,3-Butadienyloxy-trimethylsilan. This reaction which is a kind of neutral Diels-Alder reaction needs reagents ZnI2, Bu4NBH4, catalytic agent CoBr2(dppe) and solvent CH2Cl2 at temperature of 20 °C. The yield is 72%.
Uses of o-Diethylbenzene: It can be used to produce 1,2-dibromo-4,5-diethylbenzene. This reaction needs reagents bromine, iron, iodine and solvent CH2Cl2 at temperature of 5-40 °C. The reaction time is 22 hours. The yield is 62%.
When you are using this chemical, please be cautious about it as the following:
It is flammable and irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:c1cccc(c1CC)CC
2. InChI:InChI=1/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H3
3. InChIKey:KVNYFPKFSJIPBJ-UHFFFAOYAM
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LDLo | oral | 5gm/kg (5000mg/kg) | "Toxicology and Biochemistry of Aromatic Hydrocarbons," Gerarde, H., New York, Elsevier, 1960Vol. -, Pg. 57, 1960. |