2,3-Difluoro-4-hydroxybenzoic acid - ≥98% , CAS No.175968-39-5

CAS: 175968-39-5 Cat. No.: D132183 Fórmula: C₇H₄F₂O₃ Peso molecular: 174.10 Número EC: 630-314-9

CALIDAD & PUREZA ≥98%

Synonyms

4-hydroxy-2,3-difluoro-benzoic acid | Z1201621018 | BBL100590 | FT-0652397 | XIZIDHMVDRRFBT-UHFFFAOYSA-N | 2,3-Diifluoro-4-hydroxybenzoic acid | MFCD01321116 | STL554384 | 2,3-difluoro-4-hydroxybenzoicacid | EN300-160001 | SCHEMBL1922722 | A19994 | CK2226

Storage

Room temperature

Shipped In

Normal

Especificaciones

Sinónimos

4-hydroxy-2,3-difluoro-benzoic acid | Z1201621018 | BBL100590 | FT-0652397 | XIZIDHMVDRRFBT-UHFFFAOYSA-N | 2,3-Diifluoro-4-hydroxybenzoic acid | MFCD01321116 | STL554384 | 2,3-difluoro-4-hydroxybenzoicacid | EN300-160001 | SCHEMBL1922722 | A19994 | CK2226

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488193824

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488193824

Sonrisas canónicas

C1=CC(=C(C(=C1C(=O)O)F)F)O

IUPAC Name

2,3-difluoro-4-hydroxybenzoic acid

InChIKey

XIZIDHMVDRRFBT-UHFFFAOYSA-N

INCHI

1S/C7H4F2O3/c8-5-3(7(11)12)1-2-4(10)6(5)9/h1-2,10H,(H,11,12)

Isómeros SMILES

C1=CC(=C(C(=C1C(=O)O)F)F)O

Peso molecular

174.10

Reaxy-Rn

9326321

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9326321&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: 2-halobenzoic acids 3-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives M-fluorophenols O-fluorophenols Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Vinylogous halides Monocarboxylic acids and derivatives Organic oxides Organofluorides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzoic acid - Halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - 3-halophenol - 2-halophenol - 1-carboxy-2-haloaromatic compound - 3-fluorophenol - 2-fluorophenol - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Phenol - Aryl halide - Aryl fluoride - Vinylogous halide - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Organofluoride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• 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

Propiedades químicas y físicas

• Punto de fusión (°C): 205-210°
• Peso molecular: 174.100 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 174.013 Da
• Monoisotopic Mass: 174.013 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 185.000
• 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