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N,N-Diethylethylenediamine

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Name

N,N-Diethylethylenediamine

EINECS 202-844-7
CAS No. 100-36-7 Density 0.82 g/cm3
PSA 29.26000 LogP 0.98720
Solubility miscible with water Melting Point <-70 °C
Formula C6H16N2 Boiling Point 142.5 °C at 760 mmHg
Molecular Weight 116.206 Flash Point 30.6 °C
Transport Information UN 2685 8/PG 2 Appearance clear colorless to light yellow liquid
Safety 26-36/37/39-45-25-16-36 Risk Codes 10-20/21/22-35-21-36/37/38
Molecular Structure Molecular Structure of 100-36-7 (N,N-Diethylethylenediamine) Hazard Symbols CorrosiveC, IrritantXi
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;

Article Data 60

N,N-Diethylethylenediamine Consensus Reports

Reported in EPA TSCA Inventory.

N,N-Diethylethylenediamine Standards and Recommendations

DOT Classification:  8; Label: Corrosive, Flammable Liquid

N,N-Diethylethylenediamine 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%. 

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.

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