N,N-Diethyl-4-nitrosoaniline

Reported in EPA TSCA Inventory.

The IUPAC name of p-Nitrosodiethylaniline is N,N-diethyl-4-nitrosoaniline. With the CAS registry number 120-22-9 and EINECS 204-379-5, it is also named as 4-Diethylaminonitrosobenzene. The classification code is Mutation data. It is green crystalline powder which is soluble in ethanol and ethyl ether, insoluble in water. It can self-ignite in dry air. When heated to decomposition it emits toxic vapors of NO_x. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.08; (4)ACD/LogD (pH 7.4): 3.08; (5)ACD/BCF (pH 5.5): 129.47; (6)ACD/BCF (pH 7.4): 129.48; (7)ACD/KOC (pH 5.5): 1131.12; (8)ACD/KOC (pH 7.4): 1131.14; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 32.67 Å²; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 53.57 cm³; (15)Molar Volume: 176 cm³; (16)Surface Tension: 35.6 dyne/cm; (17)Enthalpy of Vaporization: 52.97 kJ/mol; (18)Vapour Pressure: 0.00208 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 178.110613; (21)MonoIsotopic Mass: 178.110613; (22)Topological Polar Surface Area: 32.7; (23)Heavy Atom Count: 13; (24)Complexity: 149.

Preparation of p-Nitrosodiethylaniline: It can be obtained by the reaction of isoamyl nitrite with the mixture of diethylaminobenzene, concentrated hydrochloric acid and ethanol.

Uses of p-Nitrosodiethylaniline: It is used as intermediate in organic synthesis. It also can react with 4-butylsulfanyl-5-hydroxy-naphtho[2,1-d][1,3]oxathiol-2-one to get 6-butylsulfanyl-9-diethylamino-benzo[a]phenothiazin-5-one. This reaction needs solvent acetic acid by heating. The reaction time is 10 min. The yield is 83%.

When you are using this chemical, please be cautious about it as the following:
It is highly flammable, so people should keep it away from sources of ignition. It is also toxic by inhalation, in contact with skin and if swallowed. What's more, this chemical can cause danger of cumulative effects. 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:O=Nc1ccc(N(CC)CC)cc1
2. InChI:InChI=1/C10H14N2O/c1-3-12(4-2)10-7-5-9(11-13)6-8-10/h5-8H,3-4H2,1-2H3
3. InChIKey:OLNMJIHADFYHAK-UHFFFAOYAA