Methyl 2,3-difluorobenzoate - ≥98% , CAS No.18355-74-3

CAS: 18355-74-3 Cat. No.: M587797 Molecular Weight: 172.13

GRADE & PURITY ≥98%

Synonyms

FT-0714933 | methyl 2,3-difluorobenzoate | PS-11670 | FMTHVBOWAILEFZ-UHFFFAOYSA-N | Benzoic acid,2,3-difluoro-, methyl ester | SCHEMBL1340852 | SY109918 | 2,3-difluoro-benzoic acid methyl ester | methyl 2,3-difluorobenzoic acid | DTXSID80939728 | MFCD0620

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

FT-0714933 | methyl 2, 3-difluorobenzoate | PS-11670 | FMTHVBOWAILEFZ-UHFFFAOYSA-N | Benzoic acid, 2, 3-difluoro-, methyl ester | SCHEMBL1340852 | SY109918 | 2, 3-difluoro-benzoic acid methyl ester | methyl 2, 3-difluorobenzoic acid | DTXSID80939728 | MFCD0620

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C(=CC=C1)F)F
• IUPAC Name: methyl 2,3-difluorobenzoate
• InChIKey: FMTHVBOWAILEFZ-UHFFFAOYSA-N
• INCHI: 1S/C8H6F2O2/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4H,1H3
• Isomeric SMILES: COC(=O)C1=C(C(=CC=C1)F)F
• Molecular Weight: 172.13
• Reaxy-Rn: 2964270
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2964270&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: 3-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic oxygen 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: 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: 172.130 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 172.034 Da
• Monoisotopic Mass: 172.034 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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