1,4-Butylenediphosphonic Acid - ≥98% , CAS No.4671-77-6

CAS: 4671-77-6 Cat. No.: B153208 Molecular Weight: 218.08 EC Number: 638-923-1

GRADE & PURITY ≥98%

Synonyms

SCHEMBL20235 | Butane-1,4-diyldiphosphonic acid | HY-W075674 | 1,4-Butylenediphosphonic Acid | 4-phosphonobutylphosphonic acid | B4848 | tetramethylene phosphonic acid | 1,4-Butanebisphosphonic acid | 1,4-butanediphosphonic acid | YSCH0185 | 1,4-BUTANEDIP

Storage

Argon charged,Room temperature

Shipped In

Normal

Application

227,228,229

Specifications

Synonyms

SCHEMBL20235 | Butane-1, 4-diyldiphosphonic acid | HY-W075674 | 1, 4-Butylenediphosphonic Acid | 4-phosphonobutylphosphonic acid | B4848 | tetramethylene phosphonic acid | 1, 4-Butanebisphosphonic acid | 1, 4-butanediphosphonic acid | YSCH0185 | 1, 4-BUTANEDIP

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189732
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189732
• Canonical Smiles: C(CCP(=O)(O)O)CP(=O)(O)O
• IUPAC Name: 4-phosphonobutylphosphonic acid
• InChIKey: JKTORXLUQLQJCM-UHFFFAOYSA-N
• INCHI: 1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)
• Isomeric SMILES: C(CCP(=O)(O)O)CP(=O)(O)O
• Molecular Weight: 218.08
• Reaxy-Rn: 1785534
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1785534&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphonic acids and derivatives
      • Subclass Organic phosphonic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphonic acids and derivatives
• Subclass: Organic phosphonic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic phosphonic acids
• Alternative Parents: Organopnictogen compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organophosphonic acid - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Melt Point(°C): 221 °C
• Molecular Weight: 218.080 g/mol
• XLogP3: -2.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 218.011 Da
• Monoisotopic Mass: 218.011 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• 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