Grundinformationen
- Standard-SMILES
CC(C)(C)ON=O- InChIKey
IOGXOCVLYRDXLW-UHFFFAOYSA-N- Summenformel
- C4H9NO2
- Durchschnittliche Molmasse
- 103,12 g/mol
- Monoisotopische Masse
- 103,06332853
Namen und Bezeichner
- Bevorzugter Name
- Tert-Butyl nitrite
- IUPAC
- tert-butyl nitrite
- Lokaler Name
- tert-Butylnitrit
- Englischer Name
- tert-Butyl nitrite
- Summenformel
- C4H9NO2
- Molmasse
- 103.12
Namen und Synonyme
tert-Butyl nitrite540-80-71,1-Dimethylethyl nitriteNitrous acid, 1,1-dimethylethyl esterNitrous Acid tert-Butyl EsterCCRIS 2098alpha,alpha-Dimethylethyl nitriteNITROUS ACID, t-BUTYL ESTEREINECS 208-757-0(CH3)3CONOUNII-4780H7U8LUBRN 1209339
Weitere Namen anzeigen
tBuoNoT-BUTYL NITRITEt-BuNO2t-butyl esterTertiary butyl nitritetert-Butyl nitrite 90%2-methyl-2-nitritopropane2-Methyl-2-nitrosooxy-propaneert-buty nitritet-Buthyl nitrite
4780H7U8LU.alpha.,.alpha.-Dimethylethyl nitriteNitrous acid 1,1-dimethyl ethyl esterTERT-BUTYL NITRITE [MI]IOGXOCVLYRDXLW-UHFFFAOYSA-DTXSID102023164-01-00-01622 (Beilstein Handbook Reference)NITROUS ACID, TERT-BUTYL ESTER
Datenbank-Bezeichner
- CAS
540-80-7- PubChem CID
- 10906
- DTXSID
DTXSID10202316- UNII
- 4780H7U8LU
- EC Number
- 208-757-0
- Nikkaji
- J6.388F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1
- Polarare Oberfläche (TPSA)
- 38,7 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 64,6
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Nitrates and Nitrites
Physical DescriptionYellow liquid with an agreeable odor; [Merck Index] Sweet odor; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Siedepunkt
- 61 · 61-63 °C(lit.)
- Dichte
- 0.867 g/mL · 0.867 g/mL at 25 °C(lit.)
- Dampfdruck
- 13.466 kPa · 13.466kPa at 25℃
- Brechungsindex
- 20 · n20/D 1.368(lit.)
- Flammpunkt
- 10 °F · −10 °F
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- alcohol: very soluble(lit.)
- Aggregatzustand
- Liquid
- Farbe
- Clear yellow
- Wasserlöslichkeit
- slightly soluble
- Merck
- 14 · 14,1583
- BRN
- 1209339 · 1209339
- Henry's Law Constant
- 7.9 · 7.9×10-3 mol/(m3Pa) at 25℃, Hilal et al. (2008)
- InChI
- 1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3
- InChIKey
- IOGXOCVLYRDXLW-UHFFFAOYSA-N
- SMILES
- CC(C)(C)ON=O
- LogP
- 2.24 at · 2.24 at 20℃
- CAS Datenbank
- 540 · 540-80-7(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · (CH3)3CONO(540-80-7)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P317, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P317, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Gefahrenhinweise
Regulatory Information
Status: Active Update: 27-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30024
t-Butyl nitrite: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes cyanosis in inhalation lethal-concentration studies of mice; Causes methemoglobinemia in oral lethal-dose studies of mice; [RTECS] A mild skin and eye irritant; May induce methemoglobinemia; Harmful by ingestion and inhalation; [Alfa Aesar MSDS] See n-Butyl nitrite and Isobutyl nitrite.
Hazard Classes and Categories
Flam. Liq. 2 (100%)
Flammable liquid - category 2
Flammable liquids - Category 2
Flam. Liq. 2
Toxikologische Informationen
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Toxicity DataLC50 (mouse) = 10,852 ppm/1hr
Sicherheitsdaten
- F
- 8
- wgk
- 1
- ridadr
- UN 2351 3/PG 2
- hs_code
- 29209085
- RTECS-Nr.
- RA0802000
- risk_code
- 11-20/22
- hazard_code
- F,Xn
- safety_code
- 16-24-46
- hazard_class
- 3
- packing_group
- II
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 2
Chemie und Industrie
Verwendung und Herstellung
UsesUsed as a jet propellant; [Merck Index]
Anwendungen
Verwendentert-Butyl nitrite is employed as a reagent for diazotization and nitrosation of alcohols, thiols, amines and cycloalkanes. It plays an important role in photocatalyzed conversion of aryl and heteroarylamines to selenides. It finds application in the preparation of aryl azides from aryl amines. It is also useful for radical multifunctionalization reactions of aliphatic alkenes and source of nitric oxide.
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