Methyl 2-fluoro-5-hydroxybenzoate - ≥97% , CAS No.1084801-91-1

CAS: 1084801-91-1 Cat. No.: M189629 Summenformel: C₈H₇FO₃ Molekulargewicht: 170.14

GRADE & PURITY ≥97%

Synonyms

Methyl 2-fluoro-5-hydroxybenzoate | 2-Fluoro-5-hydroxybenzoic acid methyl ester | Methyl2-fluoro-5-hydroxybenzoate | SCHEMBL11972220 | YAEWITNKCKZHNO-UHFFFAOYSA-N | CL8540 | 4GZ2M4ST2Y | MFCD12406843 | AC-28558 | Benzoic acid, 2-fluoro-5-hydroxy-, methyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

Methyl 2-fluoro-5-hydroxybenzoate | 2-Fluoro-5-hydroxybenzoic acid methyl ester | Methyl2-fluoro-5-hydroxybenzoate | SCHEMBL11972220 | YAEWITNKCKZHNO-UHFFFAOYSA-N | CL8540 | 4GZ2M4ST2Y | MFCD12406843 | AC-28558 | Benzoic acid, 2-fluoro-5-hydroxy-, methyl

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

528756443

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528756443

Kanonisches Lächeln

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

IUPAC Name

methyl 2-fluoro-5-hydroxybenzoate

InChIKey

YAEWITNKCKZHNO-UHFFFAOYSA-N

INCHI

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

Isomere SMILES

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

Molekulargewicht

170.14

Reaxy-Rn

23789202

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23789202&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Benzoic acid esters
          • Ebene6 m-Hydroxybenzoic acid esters

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 170.140 g/mol
• XLogP3: 1.500
• 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