3-bromo-5-nitrofenilcarbamato de bencilo - ≥98% , CAS No.1020252-75-8

CAS: 1020252-75-8 Cat. No.: B178789 Peso molecular: 351.2 PubChem CID: 46738756

GRADE & PURITY ≥98%

Synonyms

A896962 | Benzyl 3-bromo-5-nitrophenylcarbamate | MFCD01013391 | Benzyl(3-bromo-5-nitrophenyl)carbamate | DTXSID00674407 | AKOS015834266 | benzyl N-(3-bromo-5-nitrophenyl)carbamate | Carbamic acid, N-(3-bromo-5-nitrophenyl)-, phenylmethyl ester | 1020252-

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

A896962 | Benzyl 3-bromo-5-nitrophenylcarbamate | MFCD01013391 | Benzyl(3-bromo-5-nitrophenyl)carbamate | DTXSID00674407 | AKOS015834266 | benzyl N-(3-bromo-5-nitrophenyl)carbamate | Carbamic acid, N-(3-bromo-5-nitrophenyl)-, phenylmethyl ester | 1020252-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)COC(=O)NC2=CC(=CC(=C2)Br)[N+](=O)[O-]
• IUPAC Name: benzyl N-(3-bromo-5-nitrophenyl)carbamate
• InChIKey: YVVHYVDFMBLQQC-UHFFFAOYSA-N
• INCHI: 1S/C14H11BrN2O4/c15-11-6-12(8-13(7-11)17(19)20)16-14(18)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,18)
• Isómeros SMILES: C1=CC=C(C=C1)COC(=O)NC2=CC(=CC(=C2)Br)[N+](=O)[O-]
• PubChem CID: 46738756
• Peso molecular: 351.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Benzyloxycarbonyls Nitrobenzenes Nitroaromatic compounds Bromobenzenes Aryl bromides Carbamate esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organobromides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Benzyloxycarbonyl - Nitrobenzene - Nitroaromatic compound - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Carbamic acid ester - 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 - Organic nitrogen compound - Organobromide - Organonitrogen compound - Organohalogen compound - Organooxygen compound - Organic zwitterion - Organic salt - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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: 351.150 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 349.99 Da
• Monoisotopic Mass: 349.99 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 368.000
• 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