3-Fluoro-4-(methoxycarbonyl)benzoic acid - ≥95% , CAS No.161796-11-8

CAS: 161796-11-8 Cat. No.: F587505 Molecular Weight: 198.15 EC Number: 893-287-4

GRADE & PURITY ≥95%

Synonyms

Z1262515384 | BHCZVQVKEQQOAN-UHFFFAOYSA-N | 2-Fluoroterephthalic acid 1-methyl ester | A929565 | EN300-112535 | SCHEMBL1482927 | AKOS026482370 | 3-fluoro-4-methoxycarbonylbenzoic acid | MFCD20639684 | Methyl 4-carboxy-2-fluorobenzoate | 1-Methyl 2-fluoro-

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

Z1262515384 | BHCZVQVKEQQOAN-UHFFFAOYSA-N | 2-Fluoroterephthalic acid 1-methyl ester | A929565 | EN300-112535 | SCHEMBL1482927 | AKOS026482370 | 3-fluoro-4-methoxycarbonylbenzoic acid | MFCD20639684 | Methyl 4-carboxy-2-fluorobenzoate | 1-Methyl 2-fluoro-

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C=C(C=C1)C(=O)O)F
• IUPAC Name: 3-fluoro-4-methoxycarbonylbenzoic acid
• InChIKey: BHCZVQVKEQQOAN-UHFFFAOYSA-N
• INCHI: 1S/C9H7FO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H,11,12)
• Isomeric SMILES: COC(=O)C1=C(C=C(C=C1)C(=O)O)F
• Molecular Weight: 198.15
• Reaxy-Rn: 8054719
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8054719&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 Phthalate esters
            • Level7 p-Phthalate esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives - Phthalate esters
• Direct Parent: p-Phthalate esters
• Alternative Parents: P-phthalic acid and derivatives 2-halobenzoic acids and derivatives 3-halobenzoic acids Benzoic acid esters Halobenzoic acids Benzoic acids Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Methyl esters Carboxylic acids Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para-phthalic acid ester - Para_phthalic_acid - 2-halobenzoic acid or derivatives - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - Benzoic acid - Benzoyl - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Carboxylic acid - 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 p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton.
• 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: 198.150 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 198.033 Da
• Monoisotopic Mass: 198.033 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 241.000
• 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