ácido o-xilendifosfónico - ≥97%(HPLC) , CAS No.42104-58-5

CAS: 42104-58-5 Cat. No.: O159897 Peso molecular: 266.13 Número EC: 811-165-0

GRADE & PURITY ≥97%(HPLC)

Synonyms

AMY20766 | BDBM50216712 | {[2-(phosphonomethyl)phenyl]methyl}phosphonic acid | (1,2-Phenylenebis(methylene))bis(phosphonic acid) | [2-(phosphonomethyl)phenyl]methylphosphonic acid | MFCD22200404 | STL556746 | SCHEMBL8053801 | 2-[(Phosphonomethyl)phenyl]me

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AMY20766 | BDBM50216712 | {[2-(phosphonomethyl)phenyl]methyl}phosphonic acid | (1, 2-Phenylenebis(methylene))bis(phosphonic acid) | [2-(phosphonomethyl)phenyl]methylphosphonic acid | MFCD22200404 | STL556746 | SCHEMBL8053801 | 2-[(Phosphonomethyl)phenyl]me

Especificaciones y pureza

≥97%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504767124
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767124
• Sonrisas canónicas: C1=CC=C(C(=C1)CP(=O)(O)O)CP(=O)(O)O
• IUPAC Name: [2-(phosphonomethyl)phenyl]methylphosphonic acid
• InChIKey: ZCVUWZJGYKGTPG-UHFFFAOYSA-N
• INCHI: 1S/C8H12O6P2/c9-15(10,11)5-7-3-1-2-4-8(7)6-16(12,13)14/h1-4H,5-6H2,(H2,9,10,11)(H2,12,13,14)
• Isómeros SMILES: C1=CC=C(C(=C1)CP(=O)(O)O)CP(=O)(O)O
• Peso molecular: 266.13
• Reaxy-Rn: 2944730
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2944730&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Organic phosphonic acids Organophosphorus compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Organophosphonic acid derivative - Organophosphonic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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): 350 °C
• Peso molecular: 266.120 g/mol
• XLogP3: -2.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 266.011 Da
• Monoisotopic Mass: 266.011 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 286.000
• 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