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| CAS No.: | 100-36-7 |
|---|---|
| Name: | N,N-Diethylethylenediamine |
| Article Data: | 60 |
| Molecular Structure: | |
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|
|
| Formula: | C6H16N2 |
| Molecular Weight: | 116.206 |
| Synonyms: | 1,2-Ethanediamine,N,N-diethyl- (9CI);Ethylenediamine, N,N-diethyl- (6CI,7CI,8CI);1-Amino-2-(N,N-diethylamino)ethane;1-Amino-2-(diethylamino)ethane;2-(Diethylamino)ethanamine;2-(Diethylamino)ethylamine;N,N-Diethyl-1,2-diaminoethane;N,N-Diethyl-1,2-ethanediamine;N,N-Diethyl-1,2-ethylenediamine;N-(2-Aminoethyl)-N,N-diethylamine;N-(2-Diethylaminoethyl)amine;N-[2-(N,N-Diethylamino)ethyl]amine;NSC 19675;b-(Diethylamino)ethylamine; |
| EINECS: | 202-844-7 |
| Density: | 0.82 g/cm3 |
| Melting Point: | <-70 °C |
| Boiling Point: | 142.5 °C at 760 mmHg |
| Flash Point: | 30.6 °C |
| Solubility: | miscible with water |
| Appearance: | clear colorless to light yellow liquid |
| Hazard Symbols: |
 C,  Xi
|
| Risk Codes: | 10-20/21/22-35-21-36/37/38 |
| Safety: | 26-36/37/39-45-25-16-36 |
| Transport Information: | UN 2685 8/PG 2 |
| PSA: | 29.26000 |
| LogP: | 0.98720 |
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Specification
The IUPAC name of N,N-Diethylethylenediamine is N',N'-diethylethane-1,2-diamine. With the CAS registry number 100-36-7, it is also named as 1-Amino-2-(N,N-diethylamino)ethane. It is clear colorless to light yellow liquid which is miscible with water and soluble in alcohol, ether and general organic solvents. In addition, this chemical is flammable by fire, heat and oxidants, so people keep it away from sources of ignition. When heated to decomposition it emits toxic fumes of NOx. Besides, it should be stored in the ventilate, cool and dry place and kept away from fire, heat, oxidant and acid.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.8; (4)ACD/LogD (pH 7.4): -2.62; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.448; (13)Molar Refractivity: 37.1 cm3; (14)Molar Volume: 138.5 cm3; (15)Polarizability: 14.7×10-24 cm3; (16)Surface Tension: 30.5 dyne/cm; (17)Enthalpy of Vaporization: 37.97 kJ/mol; (18)Vapour Pressure: 5.56 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Exact Mass: 116.131349; (21)MonoIsotopic Mass: 116.131349; (22)Topological Polar Surface Area: 29.3; (23)Heavy Atom Count: 8; (24)Complexity: 41.8.
Preparation of N,N-Diethylethylenediamine: It can be obtianed by hydrolysis, addition and degradation of acrylonitrile.
Uses of N,N-Diethylethylenediamine: It is used as intermediate of fine chemicals. Applied to medication, it can used to produce procainamide hydrochloride, chloroprocaine hydrochloride, cinchocaine and tiapride hydrochloride. And it also can react with 4-chloro-7-nitro-benzo[1,2,5]oxadiazole to get N,N-diethyl-N'-(7-nitro-benzo[1,2,5]oxadiazol-4-yl)-ethane-1,2-diamine. This reaction needs solvent ethanol at temperature of 0 °C. The reaction time is 30 min. The yield is 29%.
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When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. And it can cause severe burns. 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, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:NCCN(CC)CC
2. InChI:InChI=1/C6H16N2/c1-3-8(4-2)6-5-7/h3-7H2,1-2H3
3. InChIKey:UDGSVBYJWHOHNN-UHFFFAOYAZ
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 300mg/kg (300mg/kg) | National Technical Information Service. Vol. AD277-689, | |
| rabbit | LD50 | skin | 820uL/kg (0.82mL/kg) | AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954. | |
| rat | LD50 | oral | 2830mg/kg (2830mg/kg) | AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954. |