tert-Butyl nitrite - ≥90% , CAS No.540-80-7

CAS: 540-80-7 Cat. No.: B106794 Molecular Weight: 103.12 Beilstein Registry Number: 1209339 EC Number: 208-757-0

GRADE & PURITY ≥90%

Synonyms

tert-butylnitrite | NITROUS ACID, t-BUTYL ESTER | 1,1-Dimethylethyl nitrite | .alpha.,.alpha.-Dimethylethyl nitrite | tert-Butyl nitrite | 4780H7U8LU | CCRIS 2098 | Nitrous Acid tert-Butyl Ester | t-Butyl nitrite | Nitrous acid, 1,1-dimethylethyl ester

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

tert-Butyl nitrite (TBN) is an efficient NO source. TBN participates in photocatalyzed conversion of aryl- and heteroarylamines to selenides. It also participates in radical multifunctionalization reactions of aliphatic alkenes.

Specifications

Synonyms

tert-butylnitrite | NITROUS ACID, t-BUTYL ESTER | 1, 1-Dimethylethyl nitrite | .alpha., .alpha.-Dimethylethyl nitrite | tert-Butyl nitrite | 4780H7U8LU | CCRIS 2098 | Nitrous Acid tert-Butyl Ester | t-Butyl nitrite | Nitrous acid, 1, 1-dimethylethyl ester

Specifications & Purity

≥90%

Biochemical and Physiological Mechanisms

Nitrification reagent, kinetics. A clean source of Me3C free radicals generated through near ultraviolet photolysis.

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC(C)(C)ON=O
• IUPAC Name: tert-butyl nitrite
• InChIKey: IOGXOCVLYRDXLW-UHFFFAOYSA-N
• INCHI: 1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3
• Isomeric SMILES: CC(C)(C)ON=O
• WGK Germany: 1
• RTECS: RA0802000
• UN Number: 2351
• Molecular Weight: 103.12
• Beilstein: 1209339
• Reaxy-Rn: 1209339
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1209339&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Organic nitroso compounds

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Organic nitroso compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic O-nitroso compounds
• Alternative Parents: Alkyl nitrites Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic o-nitroso compound - Alkyl nitrite - Organic nitrite - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic o-nitroso compounds. These are organic compounds containing a n-nitroso group -ON=O.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Miscible with diethyl ether, chloroform, alcohol and carbon disulfide. Slightly miscible with water. Immiscible with glycerol.
• Sensitivity: Light & heat & air sensitive
• Refractive Index: 1.369
• Flash Point(°F): 14 °F
• Flash Point(°C): -13°C(lit.)
• Boil Point(°C): 63°C
• Molecular Weight: 103.120 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 103.063 Da
• Monoisotopic Mass: 103.063 Da
• Topological Polar Surface Area: 38.700 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 64.599
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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