Methyl 3-Nitroanthranilate - ≥98%(GC) , CAS No.57113-91-4

CAS: 57113-91-4 Cat. No.: M123938 Fórmula: C₈H₈N₂O₄ Peso molecular: 196.16 Número CE: 671-056-7

GRAU & PUREZA ≥98%(GC)

Synonyms

methyl-2-amino-3-nitrobenzoate | Methyl-2-amino-3-nitro-benzoate | Methyl2-amino-3-nitrobenzoate | Methyl 3-Nitroanthranilate | AE-562/43460020 | 2-Amino-3-nitro benzoic acid methyl ester | Methyl 2-amino-3-nitrobenzoate | methyl 2-amino3-nitrobenzoate |

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

methyl-2-amino-3-nitrobenzoate | Methyl-2-amino-3-nitro-benzoate | Methyl2-amino-3-nitrobenzoate | Methyl 3-Nitroanthranilate | AE-562/43460020 | 2-Amino-3-nitro benzoic acid methyl ester | Methyl 2-amino-3-nitrobenzoate | methyl 2-amino3-nitrobenzoate |

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%(GC)

Nomes e identificadores

Pubchem Sid

488190688

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488190688

Sorrisos canónicos

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

IUPAC Name

methyl 2-amino-3-nitrobenzoate

InChIKey

HDCLJQZLTMJECA-UHFFFAOYSA-N

INCHI

1S/C8H8N2O4/c1-14-8(11)5-3-2-4-6(7(5)9)10(12)13/h2-4H,9H2,1H3

SMILES isoméricas

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

Peso molecular

196.16

Reaxy-Rn

2728899

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2728899&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Aminobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Nitroaromatic compounds Methyl esters Vinylogous amides Amino acids and derivatives Organic oxoazanium compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxides Primary amines Hydrocarbon derivatives Organic zwitterions Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Aminobenzoic acid or derivatives - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aniline or substituted anilines - Methyl ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Amine - Organic zwitterion - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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

• Solubilidade: Soluble in Acetone
• Ponto de fusão (°C): 95.0-99.0°C
• Peso molecular: 196.160 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 196.048 Da
• Monoisotopic Mass: 196.048 Da
• Topological Polar Surface Area: 98.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 238.000
• 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