2-Fluoro-5-(3-hydroxyphenyl)benzoic acid - ≥96% , CAS No.1261938-23-1

CAS: 1261938-23-1 Cat. No.: F180877 Molecular Weight: 232.2 PubChem CID: 53224967

GRADE & PURITY ≥96%

Synonyms

1261938-23-1|2-FLUORO-5-(3-HYDROXYPHENYL)BENZOIC ACID|4-Fluoro-3'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid|4-Fluoro-3/'-hydroxy-[1,1/'-biphenyl]-3-carboxylic acid|4-Fluoro-3'-hydroxy-[1,1'-biphenyl]-3-carboxylicacid|DTXSID90688699|MFCD18319039|BS-20246|4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1261938-23-1 | 2-FLUORO-5-(3-HYDROXYPHENYL)BENZOIC ACID | 4-Fluoro-3'-hydroxy-[1, 1'-biphenyl]-3-carboxylic acid | 4-Fluoro-3/'-hydroxy-[1, 1/'-biphenyl]-3-carboxylic acid | 4-Fluoro-3'-hydroxy-[1, 1'-biphenyl]-3-carboxylicacid | DTXSID90688699 | MFCD18319039 | BS-20246 | 4

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)O)C2=CC(=C(C=C2)F)C(=O)O
• IUPAC Name: 2-fluoro-5-(3-hydroxyphenyl)benzoic acid
• InChIKey: KBMWODWZENMSCQ-UHFFFAOYSA-N
• INCHI: 1S/C13H9FO3/c14-12-5-4-9(7-11(12)13(16)17)8-2-1-3-10(15)6-8/h1-7,15H,(H,16,17)
• Isomeric SMILES: C1=CC(=CC(=C1)O)C2=CC(=C(C=C2)F)C(=O)O
• PubChem CID: 53224967
• Molecular Weight: 232.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Halobenzoic acids 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Fluorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Vinylogous halides Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoic acid or derivatives - Benzoyl - 1-carboxy-2-haloaromatic compound - Phenol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Organohalogen compound - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 232.210 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 232.054 Da
• Monoisotopic Mass: 232.054 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 282.000
• 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