(4-Hydroxybenzyl)phosphonic Acid - ≥98%(T) , CAS No.90001-07-3

CAS: 90001-07-3 Cat. No.: H157412 Molecular Weight: 188.12 EC Number: 804-346-0

GRADE & PURITY ≥98%(T)

Synonyms

AKOS017344950 | SCHEMBL915744 | 4-Hydroxybenzylphosphonic acid, 97% | Phosphonic acid, [(4-hydroxyphenyl)methyl]- | DTXSID40476083 | (4-Hydroxyphenyl)methylphosphonic acid | ZHBRSHSRMYZHLS-UHFFFAOYSA-N | 4-hydroxybenzyl phosphonic acid | (4-Hydroxybenzyl)

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AKOS017344950 | SCHEMBL915744 | 4-Hydroxybenzylphosphonic acid, 97% | Phosphonic acid, [(4-hydroxyphenyl)methyl]- | DTXSID40476083 | (4-Hydroxyphenyl)methylphosphonic acid | ZHBRSHSRMYZHLS-UHFFFAOYSA-N | 4-hydroxybenzyl phosphonic acid | (4-Hydroxybenzyl)

Specifications & Purity

≥98%(T)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 504766890
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766890
• Canonical Smiles: C1=CC(=CC=C1CP(=O)(O)O)O
• IUPAC Name: (4-hydroxyphenyl)methylphosphonic acid
• InChIKey: ZHBRSHSRMYZHLS-UHFFFAOYSA-N
• INCHI: 1S/C7H9O4P/c8-7-3-1-6(2-4-7)5-12(9,10)11/h1-4,8H,5H2,(H2,9,10,11)
• Isomeric SMILES: C1=CC(=CC=C1CP(=O)(O)O)O
• WGK Germany: 3
• Molecular Weight: 188.12
• Reaxy-Rn: 2834590
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2834590&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass 1-hydroxy-2-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: 1-hydroxy-2-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-2-unsubstituted benzenoids
• Alternative Parents: Benzene and substituted derivatives Organic phosphonic acids Organophosphorus compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organophosphonic acid derivative - Organophosphonic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
• 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

• Sensitivity: Moisture sensitive
• Melt Point(°C): 222 °C
• Molecular Weight: 188.120 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 188.024 Da
• Monoisotopic Mass: 188.024 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 180.000
• 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