Methyl 3-amino-4-fluorobenzoate - ≥98% , CAS No.369-26-6

CAS: 369-26-6 Cat. No.: M184067 Molecular Weight: 169.2 EC Number: 881-776-5

GRADE & PURITY ≥98%

Synonyms

A823457 | METHYL3-AMINO-4-FLUOROBENZENECARBOXYLATE | AKOS000117963 | methyl 3-amino-4-fluorobenzoate | Z235344925 | Methyl 3-amino-4-fluorobenzenecarboxylate | GA-0709 | FT-0681032 | CL8546 | SY006270 | 2-Fluoro-5-(methoxycarbonyl)aniline | AM20061123 | J

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

A823457 | METHYL3-AMINO-4-FLUOROBENZENECARBOXYLATE | AKOS000117963 | methyl 3-amino-4-fluorobenzoate | Z235344925 | Methyl 3-amino-4-fluorobenzenecarboxylate | GA-0709 | FT-0681032 | CL8546 | SY006270 | 2-Fluoro-5-(methoxycarbonyl)aniline | AM20061123 | J

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198148
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198148
• Canonical Smiles: COC(=O)C1=CC(=C(C=C1)F)N
• IUPAC Name: methyl 3-amino-4-fluorobenzoate
• InChIKey: ABELEDYNIKPYTP-UHFFFAOYSA-N
• INCHI: 1S/C8H8FNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1)F)N
• Molecular Weight: 169.2
• Reaxy-Rn: 2831922
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2831922&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 4-halobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Fluorobenzenes Aryl fluorides 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 - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Aniline or substituted anilines - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Methyl ester - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Primary amine - 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: 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

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 169.150 g/mol
• XLogP3: 1.300
• 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