Methyl 3-Amino-2-fluorobenzoate - ≥99% , CAS No.1195768-18-3

CAS: 1195768-18-3 Cat. No.: M501457 Peso molecular: 169.16 Número EC: 629-868-4

GRADE & PURITY ≥99%

Synonyms

AS-42407 | AMY30204 | EN300-94294 | AKOS016006681 | VXB76818 | 3-amino-2-fluoroBenzoic acid Methyl ester | 3-amino-2-fluoro-benzoic acid methyl ester | METHYL 3-AMINO-2-FLUOROBENZOATE | methyl 3-amino-2-fluoro-benzoate | M2868 | Z1255462598 | BCP12561 | 1

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AS-42407 | AMY30204 | EN300-94294 | AKOS016006681 | VXB76818 | 3-amino-2-fluoroBenzoic acid Methyl ester | 3-amino-2-fluoro-benzoic acid methyl ester | METHYL 3-AMINO-2-FLUOROBENZOATE | methyl 3-amino-2-fluoro-benzoate | M2868 | Z1255462598 | BCP12561 | 1

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=C(C(=CC=C1)N)F
• IUPAC Name: methyl 3-amino-2-fluorobenzoate
• InChIKey: UOYDNSRSUSNCKS-UHFFFAOYSA-N
• INCHI: 1S/C8H8FNO2/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4H,10H2,1H3
• Isómeros SMILES: COC(=O)C1=C(C(=CC=C1)N)F
• Peso molecular: 169.16
• Reaxy-Rn: 19689782
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19689782&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 2-halobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Fluorobenzenes Aryl fluorides Vinylogous halides Methyl esters Amino acids and derivatives Primary amines Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Aniline or substituted anilines - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Primary amine - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen 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

• Índice de refracción: 1.56
• Punto de inflamación (°C): 125 °C
• Peso molecular: 169.150 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 169.054 Da
• Monoisotopic Mass: 169.054 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