BENCIL 3-NITROFENIL ÉTER , CAS No.24318-00-1

CAS: 24318-00-1 Cat. No.: B168949 Fórmula: C₁₃H₁₁NO₃ Peso molecular: 229.238 Número EC: 653-208-4

Synonyms

GEIJLPZQQHHUPS-UHFFFAOYSA-N | AKOS008408562 | 1-(benzyloxy)-3-nitrobenzene | DTXSID00947148 | 1-benzyloxy-3-nitrobenzene | 1-Benzyloxy-3-nitro-benzene | 1-nitro-3-phenylmethoxybenzene | AS-59534 | ZAA31800 | ghl.PD_Mitscher_leg0.614 | SCHEMBL2965418 | 3-(

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

GEIJLPZQQHHUPS-UHFFFAOYSA-N | AKOS008408562 | 1-(benzyloxy)-3-nitrobenzene | DTXSID00947148 | 1-benzyloxy-3-nitrobenzene | 1-Benzyloxy-3-nitro-benzene | 1-nitro-3-phenylmethoxybenzene | AS-59534 | ZAA31800 | ghl.PD_Mitscher_leg0.614 | SCHEMBL2965418 | 3-(

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Nombres e identificadores

Sonrisas canónicas

C1=CC=C(C=C1)COC2=CC=CC(=C2)[N+](=O)[O-]

IUPAC Name

1-nitro-3-phenylmethoxybenzene

InChIKey

GEIJLPZQQHHUPS-UHFFFAOYSA-N

INCHI

1S/C13H11NO3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9H,10H2

Isómeros SMILES

C1=CC=C(C=C1)COC2=CC=CC(=C2)[N+](=O)[O-]

Peso molecular

229.238

Reaxy-Rn

1975866

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1975866&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Phenoxy compounds Phenol ethers Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 229.230 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 229.074 Da
• Monoisotopic Mass: 229.074 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 246.000
• 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