4-Nitrophenyl N-Benzylcarbamate - ≥98% , CAS No.124068-97-9

CAS: 124068-97-9 Cat. No.: N159660 Peso molecular: 272.26

GRADE & PURITY ≥98%

Synonyms

Carbamic acid, N-(phenylmethyl)-, 4-nitrophenyl ester | DTXSID80924694 | 4-Nitrophenylbenzylcarbamate | AS-39073 | 4-Nitrophenyl N-benzylcarbamate, >=98.0% | 4-Nitro-phenyl-N-benzylcarbamate | SCHEMBL599832 | 4-Nitrophenyl benzylcarbamate | 4-Nitrophenyl

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

Carbamic acid, N-(phenylmethyl)-, 4-nitrophenyl ester | DTXSID80924694 | 4-Nitrophenylbenzylcarbamate | AS-39073 | 4-Nitrophenyl N-benzylcarbamate, >=98.0% | 4-Nitro-phenyl-N-benzylcarbamate | SCHEMBL599832 | 4-Nitrophenyl benzylcarbamate | 4-Nitrophenyl

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488188534
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188534
• Sonrisas canónicas: C1=CC=C(C=C1)CNC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: (4-nitrophenyl) N-benzylcarbamate
• InChIKey: OCAOEODBVXZHNZ-UHFFFAOYSA-N
• INCHI: 1S/C14H12N2O4/c17-14(15-10-11-4-2-1-3-5-11)20-13-8-6-12(7-9-13)16(18)19/h1-9H,10H2,(H,15,17)
• Isómeros SMILES: C1=CC=C(C=C1)CNC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
• WGK Alemania: 3
• Peso molecular: 272.26
• Reaxy-Rn: 4261736
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4261736&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: Nitrobenzenes
• Alternative Parents: Phenoxy compounds Nitroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Carbamic acid ester - Organic nitro compound - Carbonic acid derivative - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Propiedades químicas y físicas

• Punto de fusión (°C): 130.0-134.0℃
• Peso molecular: 272.260 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 272.08 Da
• Monoisotopic Mass: 272.08 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 329.000
• 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