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CAS No.: | 540-80-7 |
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Name: | tert-Butyl nitrite |
Article Data: | 44 |
Molecular Structure: | |
Formula: | C4H9NO2 |
Molecular Weight: | 103.121 |
Synonyms: | tert-Butyl Nitrite; tert-butyl nitrite; Nitrous Acid tert-Butyl Ester; tert-Butylnitrite; |
EINECS: | 208-757-0 |
Density: | 0.958 g/cm3 |
Boiling Point: | 63.498 °C at 760 mmHg |
Flash Point: | ?10 °F |
Solubility: | slightly soluble in water |
Appearance: | clear yellow liquid |
Hazard Symbols: | F, Xn |
Risk Codes: | 11-20/22 |
Safety: | 16-24-46 |
Transport Information: | UN 2351 3/PG 2 |
PSA: | 38.66000 |
LogP: | 1.48290 |
Conditions | Yield |
---|---|
With hydrogenchloride; sodium nitrite In water at -10℃; for 0.0777778h; | 98% |
With sulfuric acid; sodium nitrite In water at 0℃; for 2h; | 50% |
With 2-ethoxyethyl nitrite In chloroform at 26℃; Equilibrium constant; Mechanism; |
t-butoxymethylbenzene
A
tert.-butylnitrite
B
tert-butyl nitrate
C
benzaldehyde
Conditions | Yield |
---|---|
With nitric acid In dichloromethane at 20℃; for 1h; | A n/a B n/a C 88% |
Conditions | Yield |
---|---|
In benzene-d6 for 8h; Concentration; | A 45 %Spectr. B 71% |
Conditions | Yield |
---|---|
With silver(I) nitrite; diethyl ether |
Conditions | Yield |
---|---|
With silver(I) nitrite unter Kuehlung; |
Conditions | Yield |
---|---|
durch Destillieren; | |
beim Destillieren; |
tert.-butylhydroperoxide
A
tert.-butylnitrite
B
tert-butyl nitrate
C
acetone
D
tert-butyl alcohol
Conditions | Yield |
---|---|
With dinitrogen tetraoxide; Nitrogen dioxide In hexane at -0.1℃; Kinetics; Product distribution; further reagent, solvent, different reaction protocols; |
Conditions | Yield |
---|---|
In chloroform at 25℃; Equilibrium constant; also in MeCN; |
Tert-butyl Nitrite is a metal-free radical initiator for aerobic cleavage of benzylic CC bonds in compressed carbon dioxide. It is also called 1,1-dimethylethylnitrite; 2-methyl-2-nitritopropane; alpha,alpha-Dimethylethyl nitrite; Nitrous acid, 1,1-dimethylethyl ester; Nitrousacid,t-butylester; Nitrous acid, t-butyl ester; Nitrousacid,1,1-dimethylethylester; Alpha,alpha-dimethylethylnitrite. It is colorless transparent or yellowish liquid with the relative density of 0.867, soluble in aether and ethanol etc. Not soluble in water. It has special odor and freely decomposable with exposition to light. It enjoys good developing prospect, widely applicable to pharmachemical industry, particulary to the manufacture of the important intermediates of new anti-cancer drugs.
Physical properties about Tert-butyl Nitrite are: (1)ACD/LogP: 1.477; (2)ACD/LogD (pH 5.5): 1.48; (3)ACD/LogD (pH 7.4): 1.48; (4)ACD/BCF (pH 5.5): 7.81; (5)ACD/BCF (pH 7.4): 7.81; (6)ACD/KOC (pH 5.5): 151.50; (7)ACD/KOC (pH 7.4): 151.50; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.402; (11)Molar Refractivity: 26.247 cm3; (12)Molar Volume: 107.684 cm3; (13)Polarizability: 10.405 10-24cm3; (14)Surface Tension: 27.1030006408691 dyne/cm; (15)Density: 0.958 g/cm3; (16)Flash Point: -21.396 °C; (17)Enthalpy of Vaporization: 29.299 kJ/mol; (18)Boiling Point: 63.498 °C at 760 mmHg; (19)Vapour Pressure: 183.253005981445 mmHg at 25°C
You can still convert the following datas into molecular structure:
(1)InChI=1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3;
(2)InChIKey=IOGXOCVLYRDXLW-UHFFFAOYSA-N;
(3)SmilesO(C(C)(C)C)N=O;
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LC50 | inhalation | 10852ppm/1H (10852ppm) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED LUNGS, THORAX, OR RESPIRATION: CYANOSIS | Fundamental and Applied Toxicology. Vol. 1, Pg. 448, 1981. |
mouse | LD50 | intraperitoneal | 187mg/kg (187mg/kg) | LIVER: OTHER CHANGES | Research Communications in Chemical Pathology and Pharmacology. Vol. 26, Pg. 75, 1979. |
mouse | LD50 | oral | 308mg/kg (308mg/kg) | BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN LIVER: OTHER CHANGES | Research Communications in Substances Abuse. Vol. 3, Pg. 233, 1982. |