Ethyl 3-Aminobenzoate - ≥98%(GC)(T) , CAS No.582-33-2

CAS: 582-33-2 Cat. No.: E156200 Formule: C₉H₁₁NO₂ Poids moléculaire: 165.19 Beilstein Registry Number: 14(4)1093 Numéro CE: 209-482-9

GRADE & PURITY ≥98%(GC)(T)

Synonyms

02591PHL19 | 3-Carbethoxyaniline | Ethyl 3-aminobenzoate, 97% | 3-Ethoxycarbonylbenzeneamine | W-105405 | BB 0245099 | EINECS 209-482-9 | InChI=1/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H | m-Aminobenzoate | AM83117 | Ethyl 3-aminobenzoate |

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonymes

02591PHL19 | 3-Carbethoxyaniline | Ethyl 3-aminobenzoate, 97% | 3-Ethoxycarbonylbenzeneamine | W-105405 | BB 0245099 | EINECS 209-482-9 | InChI=1/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H | m-Aminobenzoate | AM83117 | Ethyl 3-aminobenzoate |

Spécifications et pureté

≥98%(GC)(T)

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

Normal

Pureté

≥98%(GC)(T)

Noms et identifiants

Pubchem Sid

488181330

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181330

Sourires canoniques

CCOC(=O)C1=CC(=CC=C1)N

IUPAC Name

ethyl 3-aminobenzoate

InChIKey

ZMCBYSBVJIMENC-UHFFFAOYSA-N

INCHI

1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3

Isomères SMILES

CCOC(=O)C1=CC(=CC=C1)N

WGK Allemagne

3

Poids moléculaire

165.19

Beilstein

14(4)1093

Reaxy-Rn

1101967

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1101967&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: Benzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: benzoate ester

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

Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Air Sensitive
• Indice de réfraction: 1.561
• Point d'éclair (°F): 235.4 °F
• Point d'éclair (°C): >110℃
• Point d'ébullition (°C): 294℃
• Point de fusion (°C): 27-30℃
• Poids moléculaire: 165.190 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 165.079 Da
• Monoisotopic Mass: 165.079 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 159.000
• 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