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

CAS: 14899-31-1 Cat. No.: P160741 Fórmula: C₇H₇O₅P Peso molecular: 202.1 Número CE: 834-353-4 PubChem CID: 349158

GRAU & PUREZA ≥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

Especificações

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

Especificações e pureza

≥98%(HPLC)

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%(HPLC)

Nomes e identificadores

Pubchem Sid

504758551

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758551

Sorrisos canónicos

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)

SMILES isoméricas

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
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: 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 ação

Propriedades químicas e físicas

• Ponto de fusão (°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