Methyl 4-amino-3-bromobenzoate - ≥98%(GC) , CAS No.106896-49-5

CAS: 106896-49-5 Cat. No.: M137986 Peso molecular: 230.06 Número EC: 628-549-7

GRADE & PURITY ≥98%(GC)

Synonyms

2-Bromo-4-methoxycarbonylaniline | 4-Amino-3-bromobenzoic Acid Methyl Ester | 4-Amino-3-bromo-benzoic acid methyl ester | BENZOIC ACID, 4-AMINO-3-BROMO-, METHYL ESTER | Methyl 4-amino-3-bromobenzoate, 97% | J-514350 | PS-6263 | AIUWAOALZYWQBX-UHFFFAOYSA-N

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-Bromo-4-methoxycarbonylaniline | 4-Amino-3-bromobenzoic Acid Methyl Ester | 4-Amino-3-bromo-benzoic acid methyl ester | BENZOIC ACID, 4-AMINO-3-BROMO-, METHYL ESTER | Methyl 4-amino-3-bromobenzoate, 97% | J-514350 | PS-6263 | AIUWAOALZYWQBX-UHFFFAOYSA-N

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504760561
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760561
• Sonrisas canónicas: COC(=O)C1=CC(=C(C=C1)N)Br
• IUPAC Name: methyl 4-amino-3-bromobenzoate
• InChIKey: AIUWAOALZYWQBX-UHFFFAOYSA-N
• INCHI: 1S/C8H8BrNO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3
• Isómeros SMILES: COC(=O)C1=CC(=C(C=C1)N)Br
• WGK Alemania: 3
• Peso molecular: 230.06
• Reaxy-Rn: 4905039
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4905039&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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 3-halobenzoic acids and derivatives Benzoyl derivatives 2-bromoanilines Bromobenzenes Aryl bromides Methyl esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - 2-bromoaniline - Aniline or substituted anilines - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Primary amine - Amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organobromide - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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): 107 °C
• Peso molecular: 230.060 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 228.974 Da
• Monoisotopic Mass: 228.974 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 174.000
• 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