Methyl 4-fluorosalicylate - ≥98% , CAS No.392-04-1

CAS: 392-04-1 Cat. No.: M137586 Formula: C₈H₇FO₃ Peso molecolare: 170.14 Beilstein Registry Number: 2087920 Numero EC: 609-620-1

GRADE & PURITY ≥98%

Synonyms

J-522682 | FS-3200 | FT-0628635 | Benzoic acid, 4-fluoro-2-hydroxy-, methyl ester | 4-Fluoro-6-hydroxy-benzoic acid methyl ester | DTXSID80379544 | Methyl-2-hydroxy-4-fluorobenzoate | Methyl 4-Fluorosalicylate | methyl 2-hydroxy-4-fluorobenzoate | methyl

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

J-522682 | FS-3200 | FT-0628635 | Benzoic acid, 4-fluoro-2-hydroxy-, methyl ester | 4-Fluoro-6-hydroxy-benzoic acid methyl ester | DTXSID80379544 | Methyl-2-hydroxy-4-fluorobenzoate | Methyl 4-Fluorosalicylate | methyl 2-hydroxy-4-fluorobenzoate | methyl

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488193641

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488193641

Sorrisi canonici

COC(=O)C1=C(C=C(C=C1)F)O

IUPAC Name

methyl 4-fluoro-2-hydroxybenzoate

InChIKey

WPWUDDDJTIZBGL-UHFFFAOYSA-N

INCHI

1S/C8H7FO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,1H3

Isomeri SMILES

COC(=O)C1=C(C=C(C=C1)F)O

Peso molecolare

170.14

Beilstein

2087920

Reaxy-Rn

2087920

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2087920&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 o-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: o-Hydroxybenzoic acid esters
• Alternative Parents: Salicylic acid and derivatives 4-halobenzoic acids and derivatives M-fluorophenols Benzoyl derivatives Fluorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Vinylogous acids Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-hydroxybenzoic acid ester - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Salicylic acid or derivatives - Benzoyl - 3-halophenol - 3-fluorophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Phenol - Aryl fluoride - Aryl halide - Vinylogous acid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organofluoride - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.
• 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 38-40°C
• Peso molecolare: 170.140 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 170.038 Da
• Monoisotopic Mass: 170.038 Da
• Topological Polar Surface Area: 46.500 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 392-04-1, the molecular formula is C8H7FO3, and the molecular weight is 170.14 g/mol. InChIKey WPWUDDDJTIZBGL-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.