acide 3,6-difluoro-2-hydroxybenzoïque - ≥96% , CAS No.749230-37-3

CAS: 749230-37-3 Cat. No.: D186407 Formule: C₇H₄F₂O₃ Poids moléculaire: 174.1 Numéro CE: 642-728-7

GRADE & PURITY ≥96%

Synonyms

MFCD08275285 | EN300-7367980 | DTXSID70650399 | D86534 | 3,6-Difluoro-2-hydroxybenzoic acid | Z1117890950 | PS-8638 | 3,7,12,17-Tetramethyl-8,13-divinyl-2,18-porphinedipropionicacid | AKOS005255179 | SCHEMBL21262024 | 3,6-Difluorosalicylic acid

Storage

Température ambiante

Shipped In

Normal

Specifications

Synonymes

MFCD08275285 | EN300-7367980 | DTXSID70650399 | D86534 | 3,6-Difluoro-2-hydroxybenzoic acid | Z1117890950 | PS-8638 | 3,7,12,17-Tetramethyl-8,13-divinyl-2,18-porphinedipropionicacid | AKOS005255179 | SCHEMBL21262024 | 3,6-Difluorosalicylic acid

Spécifications et pureté

≥96%

Conditions de stockage de stockage

Température ambiante

Expédié en

Normal

Pureté

≥96%

Noms et identifiants

Sourires canoniques

C1=CC(=C(C(=C1F)C(=O)O)O)F

IUPAC Name

3,6-difluoro-2-hydroxybenzoic acid

InChIKey

FZHSZDCTILICIX-UHFFFAOYSA-N

INCHI

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

Isomères SMILES

C1=CC(=C(C(=C1F)C(=O)O)O)F

Poids moléculaire

174.1

Reaxy-Rn

9763638

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9763638&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Salicylic acids

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

Propriétés chimiques et physiques

• Poids moléculaire: 174.100 g/mol
• XLogP3: 1.800
• 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