Methyl 5-amino-2,4-difluorobenzoate - ≥98% , CAS No.125568-73-2

CAS: 125568-73-2 Cat. No.: M180604 Molecular Weight: 187.1 EC Number: 129-686-0

GRADE & PURITY ≥98%

Synonyms

MFCD09396710 | Q-103478 | A19952 | Methyl5-amino-2,4-difluorobenzoate | DS-0999 | AKOS005063973 | SCHEMBL3529864 | AC-3878 | BENZOIC ACID, 5-AMINO-2,4-DIFLUORO-, METHYL ESTER | HHAREYZKVHGBEP-UHFFFAOYSA-N | AM20050048 | BCP23066 | EN300-27848 | 5-AMINO-2,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD09396710 | Q-103478 | A19952 | Methyl5-amino-2, 4-difluorobenzoate | DS-0999 | AKOS005063973 | SCHEMBL3529864 | AC-3878 | BENZOIC ACID, 5-AMINO-2, 4-DIFLUORO-, METHYL ESTER | HHAREYZKVHGBEP-UHFFFAOYSA-N | AM20050048 | BCP23066 | EN300-27848 | 5-AMINO-2,

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504769147
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769147
• Canonical Smiles: COC(=O)C1=CC(=C(C=C1F)F)N
• IUPAC Name: methyl 5-amino-2,4-difluorobenzoate
• InChIKey: HHAREYZKVHGBEP-UHFFFAOYSA-N
• INCHI: 1S/C8H7F2NO2/c1-13-8(12)4-2-7(11)6(10)3-5(4)9/h2-3H,11H2,1H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1F)F)N
• Molecular Weight: 187.1
• Reaxy-Rn: 3542512
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3542512&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 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 - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Aniline or substituted anilines - Benzoyl - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Methyl ester - Vinylogous halide - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Primary amine - 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

• Molecular Weight: 187.140 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 187.044 Da
• Monoisotopic Mass: 187.044 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 201.000
• 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