Tert-butyl Nitrite supplier

Name
tert-Butyl nitrite
EINECS 208-757-0
CAS No. 540-80-7
Article Data44
CAS DataBase
Density 0.958 g/cm³
Solubility slightly soluble in water
Melting Point
Formula C₄H₉NO₂
Boiling Point 63.498 °C at 760 mmHg
Molecular Weight 103.121
Flash Point ?10 °F
Transport Information UN 2351 3/PG 2
Appearance clear yellow liquid
Safety 16-24-46
Risk Codes 11-20/22
Molecular Structure
Hazard Symbols F, Xn
Synonyms tert-Butyl Nitrite; tert-butyl nitrite; Nitrous Acid tert-Butyl Ester; tert-Butylnitrite;
PSA 38.66000
LogP 1.48290

Synthetic route

: 75-65-0
tert-butyl alcohol

: 540-80-7
tert.-butylnitrite

Conditions

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;

: 3459-80-1
t-butoxymethylbenzene

A: 540-80-7
tert.-butylnitrite

B: 926-05-6
tert-butyl nitrate

C: 100-52-7
benzaldehyde

Conditions

Conditions	Yield
With nitric acid In dichloromethane at 20℃; for 1h;	A n/a B n/a C 88%

...Expand

: [Cl2NNF6]Cu(κ2-O2N)*THF

: 75-65-0
tert-butyl alcohol

A: 540-80-7
tert.-butylnitrite

B: {[Cl2NNF6]Cu}2(μ-hydroxo)2

Conditions

Conditions	Yield
In benzene-d6 for 8h; Concentration;	A 45 %Spectr. B 71%

...Expand

: 507-20-0
tertiary butyl chloride

A: 540-80-7
tert.-butylnitrite

B: 594-70-7
2-Methyl-2-nitropropane

Conditions

Conditions	Yield
With silver(I) nitrite; diethyl ether

: 507-19-7
t-butyl bromide

A: 540-80-7
tert.-butylnitrite

B: 594-70-7
2-Methyl-2-nitropropane

Conditions

Conditions	Yield
With silver(I) nitrite unter Kuehlung;

: 621-75-0
glycerine trinitrite

: 75-65-0
tert-butyl alcohol

: 540-80-7
tert.-butylnitrite

Conditions

Conditions	Yield
durch Destillieren;
beim Destillieren;

: 75-91-2
tert.-butylhydroperoxide

A: 540-80-7
tert.-butylnitrite

B: 926-05-6
tert-butyl nitrate

C: 67-64-1
acetone

D: 75-65-0
tert-butyl alcohol

Conditions

Conditions	Yield
With dinitrogen tetraoxide; Nitrogen dioxide In hexane at -0.1℃; Kinetics; Product distribution; further reagent, solvent, different reaction protocols;

...Expand

: 624-91-9
methyl nitrite

: 75-65-0
tert-butyl alcohol

A: 67-56-1
methanol

B: 540-80-7
tert.-butylnitrite

Conditions

Conditions	Yield
In chloroform at 25℃; Equilibrium constant; also in MeCN;

...Expand

: 541-42-4
i-propyl nitrite

: 75-65-0
tert-butyl alcohol

A: 540-80-7
tert.-butylnitrite

B: 67-63-0
isopropyl alcohol

Conditions

Conditions	Yield
In chloroform at 25℃; Equilibrium constant;

...Expand

: 109-95-5
ethyl nitrite

: 75-65-0
tert-butyl alcohol

A: 540-80-7
tert.-butylnitrite

B: 64-17-5
ethanol

Conditions

Conditions	Yield
In chloroform at 25℃; Equilibrium constant;

...Expand

: 3141-58-0
tert-butoxy radical

: 540-80-7
tert.-butylnitrite

Conditions

Conditions	Yield
With nitrogen(II) oxide at 24.85℃; Rate constant; Thermodynamic data; arrhenius parameters;
With nitrogen(II) oxide at 21.84℃; Kinetics; Further Variations:; Temperatures; coupling;

: 558-17-8
tert-Butyl iodide

silver nitrite: silver nitrite

A: 540-80-7
tert.-butylnitrite

B: 594-70-7
2-Methyl-2-nitropropane

...Expand

trimethylacetate of sodium: trimethylacetate of sodium

: 540-80-7
tert.-butylnitrite

Conditions

Conditions	Yield
With sodium nitrate Electrolysis.an einer Platinanode;

: 60-29-7
diethyl ether

: 507-20-0
tertiary butyl chloride

silver nitrite: silver nitrite

A: 540-80-7
tert.-butylnitrite

B: 594-70-7
2-Methyl-2-nitropropane

...Expand

: 507-19-7
t-butyl bromide

silver nitrite: silver nitrite

A: 540-80-7
tert.-butylnitrite

B: 594-70-7
2-Methyl-2-nitropropane

...Expand

: 110-05-4
di-tert-butyl peroxide

nitrogen monooxide: nitrogen monooxide

A: 540-80-7
tert.-butylnitrite

B: 865-40-7
nitrosomethane

C: 74-84-0
ethane

D: 67-64-1
acetone

Conditions

Conditions	Yield
at 160℃; Mechanism; zeitlicher Verlauf.Pyrolysis;

...Expand

: 926-42-1
2,2-dimethylpropyl nitrate

A: 50-00-0
formaldehyd

B: 540-80-7
tert.-butylnitrite

C: 594-82-1
tetramethyl-2,2,3,3 butane

D: 21823-36-9
2-methyl-2-butanol nitrate

E: 594-70-7
2-Methyl-2-nitropropane

F: 630-19-3
pivalaldehyde

G NO2: NO2

Conditions

Conditions	Yield
In cyclohexane at 175℃; Mechanism; gas phase;

...Expand

: 2987-16-8
3,3-dimethylbutyrylaldehyde

A: 540-80-7
tert.-butylnitrite

B: 926-05-6
tert-butyl nitrate

C: 67-64-1
acetone

Conditions

Conditions	Yield
With hydroxyl; oxygen; nitrogen(II) oxide at 22.84℃; under 735 Torr; Kinetics;

...Expand

: 762-75-4
tert-butyl formate

A: 50-00-0
formaldehyd

B: 540-80-7
tert.-butylnitrite

C: 124-38-9
carbon dioxide

D: 201230-82-2
carbon monoxide

E: 67-64-1
acetone

F: 2258-42-6
Acetic formic anhydride

G: tert-Butoxyformyl peroxynitrate

Conditions

Conditions	Yield
With oxygen; nitrogen(II) oxide; chlorine at 22.84℃; under 700 Torr; Kinetics; Mechanism; Reagent/catalyst; Photolysis; Inert atmosphere;

...Expand

: 865-47-4
potassium tert-butylate

: 540-80-7
tert.-butylnitrite

Conditions

Conditions	Yield
With C16H36N(1+)*Cl3Cu(15)NO(1-) In tetrahydrofuran Reagent/catalyst;	95 %Spectr.

: 579-74-8
2-Methoxyacetophenone

: 540-80-7
tert.-butylnitrite

: 886536-76-1
C18H14N2O6

Conditions

Conditions	Yield
With air In 1,4-dioxane at 20 - 60℃; for 24h;	99.9%

: 540-80-7
tert.-butylnitrite

: 260268-12-0
4-{N-[2-Methyl-2-(nitrosothio)propyl]carbamoyl}butanoic Acid

Conditions

Conditions	Yield
In dichloromethane	99%
In dichloromethane	99%

: 540-80-7
tert.-butylnitrite

: Ru2(2-(3,5-dimethoxy)anilinopyridinate)4(C2C6H4-4-NH2)

: 109-63-7
boron trifluoride diethyl etherate

: [Ru2(2-(3,5-dimethoxy)anilinopyridinate)4(C2C6H4-4-N2)]BF4

Conditions

Conditions	Yield
In tetrahydrofuran; diethyl ether (N2) to soln. Ru complex in THF cooled in dry ice - acetone bath F3B*OEt2 in Et2O was added, stirred for 45 min, t-BuNO2 was added at room temp.and stirred; ppt. was filtered;	99%

...Expand

: 540-80-7
tert.-butylnitrite

: 7-bromo-4,5-dihydronaphtho[1,2-d]thiazol-2-amine

: 2,7-dibromo-4,5-dihydronaphtho[1,2-d]thiazole

Conditions

Conditions	Yield
With copper(I) bromide In acetonitrile at 50℃; for 0.5h; Inert atmosphere;	99%

: 540-80-7
tert.-butylnitrite

: 430-67-1
2,2-difluorethylamine

: 399-25-7
1-fluoro-2-(2-nitro-vinyl)-benzene

: N-(2,2-difluoroethyl)-N-(1-(2-fluorophenyl)-2-nitroethyl)nitrous amide

Conditions

Conditions	Yield
With acetic acid at 20℃; for 6h;	99%

...Expand

: 540-80-7
tert.-butylnitrite

: 430-67-1
2,2-difluorethylamine

: 22568-07-6, 3156-34-1
1-chloro-2-(2-nitrovinyl)benzene

: N-(1-(2-chlorophenyl)-2-nitroethyl)-N-(2,2-difluoroethyl)nitrous amide

Conditions

Conditions	Yield
With acetic acid at 20℃; for 6h;	99%

...Expand

: tetrafluoroboric acid

: 533-30-2
1,3-benzothiazol-6-amine

: 540-80-7
tert.-butylnitrite

: benzo[d]thiazole-6-diazonium tetrafluoroborate

Conditions

Conditions	Yield
In ethanol; water at 0 - 20℃; for 1h;	99%

...Expand

: tetrafluoroboric acid

: 18471-73-3
4-(pyridin-2-yl)aniline

: 540-80-7
tert.-butylnitrite

: 4-(pyridin-2-yl)benzene-1-diazonium tetrafluoroborate

Conditions

Conditions	Yield
In ethanol; water at 0 - 20℃; for 1h;	99%

...Expand

: 540-80-7
tert.-butylnitrite

Cu(II)Br: Cu(II)Br

: 131-14-6
2,6-diamino-9,10-anthraquinone

: 633-70-5
2,6-dibromoanthraquinone

Conditions

Conditions	Yield
With hydrogenchloride	98.4%

...Expand

: 7758-89-6
copper(I) chloride

: 540-80-7
tert.-butylnitrite

: 475215-60-2
4-fluoro-2-(2-naphthalen-1-yl-ethoxy)-phenylamine

(acetone/ice/sodium chloride) CH2Cl2: (acetone/ice/sodium chloride) CH2Cl2

: 109-63-7
trifluoroborane diethyl ether

: 475215-61-3
4-fluoro-2-(2-naphthalen-1-yl-ethoxy)-benzenesulfonyl chloride

Conditions

Conditions	Yield
With sulfur dioxide; acetic acid; lithium chloride In 1,4-dioxane; dichloromethane; acetonitrile; pentane	98%

...Expand

: 540-80-7
tert.-butylnitrite

: 260268-00-6
2-({N-(2-methyl-2-(nitrosothio)propyl)carbamoyl}methoxy)acetic acid

Conditions

Conditions	Yield
In dichloromethane	98%
In dichloromethane	6.41 g (98%)
In dichloromethane	6.41 g (98%)

: 7647-01-0
hydrogenchloride

: 540-80-7
tert.-butylnitrite

: 4-{[4-(2-Methyl-2-sulfanylpropyl)piperazinyl]methyl}phenol

: 4-({4-[2-Methyl-2-(nitrosothio)propyl]piperazinyl}methyl)phenol

Conditions

Conditions	Yield
In methanol	98%

...Expand

: 540-80-7
tert.-butylnitrite

: 1-[4-(2-Hydroxyethyl)piperazinyl]-3-methyl-3-sulfanylbutan-1-one

: 1-[4-(2-Hydroxyethyl)piperazinyl]-3-methyl-3-(nitrosothio)butan-1-one

Conditions

Conditions	Yield
In methanol; dichloromethane	97%

: 540-80-7
tert.-butylnitrite

: 89530-39-2
Ru(II)(2,3,7,8,12,13,17,18-octaethylporphyrinato)(CO)(MeOH)

: 75-08-1
ethanethiol

: 883860-58-0
(octaethylporphyrinato(2-))Ru(nitrosyl)(SEt)

Conditions

Conditions	Yield
In dichloromethane under N2; EtSH and t-BuONO (molar ratio 1:1) mixed in CH2Cl2 for 10 min;added to stirred soln. of Ru complex in CH2Cl2; stirred for 10 min; solvent removed in vac.; dissolved in CH2Cl2; hexane added; crystd. by slow evapn.;	97%

...Expand

: 540-80-7
tert.-butylnitrite

: 106896-49-5
methyl 4-amino-3-bromobenzoate

: 1610417-00-9
2-bromo-4-(methoxycarbonyl)benzenediazonium tetrafluoroborate

Conditions

Conditions	Yield
With boron trifluoride diethyl etherate In dichloromethane Cooling with ice; Inert atmosphere;	97%

: 540-80-7
tert.-butylnitrite

: 122-00-9
para-methylacetophenone

: 21443-49-2
3,4-bis(p-methylbenzoyl)-1,2,5-oxadiazole-N-oxide

Conditions

Conditions	Yield
With air In 1,4-dioxane at 20 - 60℃; for 24h;	97%

: 540-80-7
tert.-butylnitrite

: 67-64-1
acetone

: 6103-08-8
3,4-diacetylfuroxan

Conditions

Conditions	Yield
Stage #1: tert.-butylnitrite With oxygen In 1,4-dioxane at 60℃; for 0.0166667h; Stage #2: acetone In 1,4-dioxane for 7h;	97%

: 540-80-7
tert.-butylnitrite

: Ru2(2-anilinopyridinate)4(C2C6H4-4-NH2)*2THF*H2O

: 109-63-7
boron trifluoride diethyl etherate

: [Ru2(2-anilinopyridinate)4(C2C6H4-4-N2)]BF4

Conditions

Conditions	Yield
In tetrahydrofuran; diethyl ether (N2) to soln. Ru complex in THF cooled in dry ice - acetone bath F3B*OEt2 in Et2O was added, stirred for 45 min, t-BuNO2 was added at room temp.and stirred; ppt. was filtered;	96.9%

...Expand

: 39856-58-1
3-amino-2-bromopyridine

: 540-80-7
tert.-butylnitrite

: 75-89-8
2,2,2-trifluoroethanol

: 2-bromo-3-(2,2,2-trifluoroethoxy)pyridine

Conditions

Conditions	Yield
With methanesulfonic acid	96%

...Expand

: 540-80-7
tert.-butylnitrite

: 364056-83-7
2-{2-[(2,6-dichlorophenyl)amino]phenyl}-1-{2-[methyl(2-methyl-2-sulfanylpropyl)amino]ethylthio}ethan-1-one hydrochloride

: 364055-94-7
2-{2-[(2,6-Dichlorophenyl)amino]phenyl}-1-(2-{methyl[2-methyl-2-(nitrosothio)propyl]amino}ethylthio)ethan-1-one hydrochloride

Conditions

Conditions	Yield
In dichloromethane	96%

: 2,2-dimethyl-1-phenylbut-3-en-1-one oxime

: 540-80-7
tert.-butylnitrite

: (E)-1,2-bis((4,4-dimethyl-3-phenyl-4,5-dihydroisoxazol-5-yl)methyl)diazene 1,2-dioxide

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 0.5h; Inert atmosphere;	96%

: tetrafluoroboric acid

: 540-80-7
tert.-butylnitrite

: 5470-49-5
4-methanesulfonylphenylamine

: 4-(methylsulfonyl)benzenediazonium tetrafluoroborate

Conditions

Conditions	Yield
In ethanol; water at 0 - 20℃; for 1h;	96%

...Expand

: 92-91-1
biphenyl-4-acetaldehyde

: 540-80-7
tert.-butylnitrite

: bis-(biphenyl-4-carbonyl)-furazan-2-oxide

Conditions

Conditions	Yield
With air In 1,4-dioxane at 20 - 60℃; for 24h;	96%

: 7647-01-0
hydrogenchloride

: 540-80-7
tert.-butylnitrite

: 2-(2-{4-[2-Methyl-2-(nitrosothio)propyl]piperazinyl}ethoxy)ethan-1-ol

Conditions

Conditions	Yield
In methanol	95%

: 540-80-7
tert.-butylnitrite

: 430-67-1
2,2-difluorethylamine

: 102-96-5
(2-nitroethenyl)benzene

: N-(2,2-difluoroethyl)-N-(2-nitro-1-phenylethyl)nitrous amide

Conditions

Conditions	Yield
With acetic acid at 20℃; for 6h;	95%

...Expand

: tetrafluoroboric acid

: 540-80-7
tert.-butylnitrite

: 62-53-3
aniline

: 369-57-3
benzenediazonium tetrafluoroborate

Conditions

Conditions	Yield
In ethanol at 0 - 20℃; for 1h; Inert atmosphere;	95%

...Expand

: tetrafluoroboric acid

: 540-80-7
tert.-butylnitrite

: 2835-78-1
3-amino benzophenone

: 3-benzoylbenezenediazonium tetrafluoroborate

Conditions

Conditions	Yield
In ethanol at 0 - 20℃; for 1h; Inert atmosphere;	95%
In ethanol; water at 0 - 20℃; for 1h;	95%

...Expand

: 540-80-7
tert.-butylnitrite

: 98-86-2
acetophenone

: 6635-54-7
3,4-dibenzoyl-1,2,5-oxadiazole-N-oxide

Conditions

Conditions	Yield
With air In 1,4-dioxane at 20 - 60℃; for 24h;	95%

: 941-98-0
1'-naphthacetophenone

: 540-80-7
tert.-butylnitrite

: 7757-40-6
3,4-di(1-naphthoyl)-1,2,5-oxadiazole 2-oxide

Conditions

Conditions	Yield
With air In 1,4-dioxane at 20 - 60℃; for 24h;	95%

Tert-butyl Nitrite Specification

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.

Product Name

tert-Butyl nitrite

Synthetic route

Tert-butyl Nitrite Specification

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