3-Methoxy-4-nitrobenzenecarbonitrile , CAS No.177476-75-4

CAS: 177476-75-4 Cat. No.: M167973 Fórmula: C₈H₆N₂O₃ Peso molecular: 178.14 Número CE: 815-211-0

Synonyms

3-Methoxy-4-nitrobenzenecarbonitrile | DTXSID80447611 | MFCD11977368 | SY152636 | FT-0752352 | 3-Methoxy-4-nitrobenzonitrile | 3-methoxy-4-nitro-benzonitrile | LCBUSDDLYBHQFA-UHFFFAOYSA-N | SCHEMBL224136 | BD-0733 | 3-(Methyloxy)-4-nitrobenzonitrile | J-5

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-Methoxy-4-nitrobenzenecarbonitrile | DTXSID80447611 | MFCD11977368 | SY152636 | FT-0752352 | 3-Methoxy-4-nitrobenzonitrile | 3-methoxy-4-nitro-benzonitrile | LCBUSDDLYBHQFA-UHFFFAOYSA-N | SCHEMBL224136 | BD-0733 | 3-(Methyloxy)-4-nitrobenzonitrile | J-5

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Nomes e identificadores

Sorrisos canónicos

COC1=C(C=CC(=C1)C#N)[N+](=O)[O-]

IUPAC Name

3-methoxy-4-nitrobenzonitrile

InChIKey

LCBUSDDLYBHQFA-UHFFFAOYSA-N

INCHI

1S/C8H6N2O3/c1-13-8-4-6(5-9)2-3-7(8)10(11)12/h2-4H,1H3

SMILES isoméricas

COC1=C(C=CC(=C1)C#N)[N+](=O)[O-]

Peso molecular

178.14

Reaxy-Rn

8615574

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8615574&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Methoxyanilines Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Benzonitriles Anisoles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Benzonitrile - Phenol ether - Methoxybenzene - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Cyanide - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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

Propriedades químicas e físicas

• Peso molecular: 178.140 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 178.038 Da
• Monoisotopic Mass: 178.038 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 240.000
• 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