3-Phosphonobenzoic Acid - ≥98%(HPLC) , CAS No.14899-31-1

CAS: 14899-31-1 Cat. No.: P160741 Peso molecular: 202.1 Número EC: 834-353-4 PubChem CID: 349158

GRADE & PURITY ≥98%(HPLC)

Synonyms

AKOS017344926 | m-phosphonobenzoic acid | BDBM50288343 | MFCD00159422 | 3-CARBOXYPHENYLPHOSPHONIC ACID | SCHEMBL562694 | Benzoic acid, 3-phosphono- | 3-CARBOXYPHENYLPHOSPHONICACID | 3-Phosphonobenzoic acid | 3-Phosphono-benzoic acid | NSC666474 | NSC-6664

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

AKOS017344926 | m-phosphonobenzoic acid | BDBM50288343 | MFCD00159422 | 3-CARBOXYPHENYLPHOSPHONIC ACID | SCHEMBL562694 | Benzoic acid, 3-phosphono- | 3-CARBOXYPHENYLPHOSPHONICACID | 3-Phosphonobenzoic acid | 3-Phosphono-benzoic acid | NSC666474 | NSC-6664

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504758551
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758551
• Sonrisas canónicas: C1=CC(=CC(=C1)P(=O)(O)O)C(=O)O
• IUPAC Name: 3-phosphonobenzoic acid
• InChIKey: ZKKXCRILZNBJJM-UHFFFAOYSA-N
• INCHI: 1S/C7H7O5P/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)
• Isómeros SMILES: C1=CC(=CC(=C1)P(=O)(O)O)C(=O)O
• PubChem CID: 349158
• Peso molecular: 202.1

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: Benzoic acids
• Alternative Parents: Benzoyl derivatives Organic phosphonic acids Carboxylic acids Organophosphorus compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Organophosphonic acid derivative - Organophosphonic acid - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 256 °C
• Peso molecular: 202.100 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 202.003 Da
• Monoisotopic Mass: 202.003 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 245.000
• 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