2-Nitrosotoluene - ≥97% , CAS No.611-23-4

CAS: 611-23-4 Cat. No.: N469443 Formula: CH₃C₆H₄NO Peso molecolare: 121.14 Numero EC: 210-261-4

GRADE & PURITY ≥97%

Synonyms

o-Nitrosotoluene | DTXSID3021065 | NSC-66507 | NSC677512 | o-Methylnitrosobenzene | 1-Methyl-2-nitrosobenzene | Benzene, 1-methyl-2-nitroso- | CCRIS 480 | TOLUENE, o-NITROSO- | H2P2O30ZSS | 2-Methylnitrosobenzene | 2-Methyl-1-nitrosobenzene

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinonimi

o-Nitrosotoluene | DTXSID3021065 | NSC-66507 | NSC677512 | o-Methylnitrosobenzene | 1-Methyl-2-nitrosobenzene | Benzene, 1-methyl-2-nitroso- | CCRIS 480 | TOLUENE, o-NITROSO- | H2P2O30ZSS | 2-Methylnitrosobenzene | 2-Methyl-1-nitrosobenzene

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: CC1=CC=CC=C1N=O
• IUPAC Name: 1-methyl-2-nitrosobenzene
• InChIKey: TWLBRQVYXPMCFK-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO/c1-6-4-2-3-5-7(6)8-9/h2-5H,1H3
• Isomeri SMILES: CC1=CC=CC=C1N=O
• WGK Germania: 3
• RTECS: XT3400000
• Peso molecolare: 121.14
• Reaxy-Rn: 1927295
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1927295&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds C-nitroso compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Organic nitroso compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - C-nitroso compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
• 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 72-75 °C
• Peso molecolare: 121.140 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 121.053 Da
• Monoisotopic Mass: 121.053 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 103.000
• 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

Riferimenti

1. Zhaohan Chu, Zhongkai Liu, Changyang Wang, Long Zhao, Bin Yang.  (2025)  Experimental evidence for indene formation from o-methylphenyl radical + C2H2/C2H4 reactions.  PROCEEDINGS OF THE COMBUSTION INSTITUTE,      [PMID:] [10.1016/j.proci.2025.105859]