Hexamethylenediamine-N,N,N',N'-tetrakis(methylphosphonic acid) - ≥97% , CAS No.23605-74-5

CAS: 23605-74-5 Cat. No.: H115350 Peso molecular: 492.23 Beilstein Registry Number: 2405158 Número EC: 245-781-0

GRADE & PURITY ≥97%

Synonyms

Hexamethylenebis(nitrilodimethylene)tetraphosphonic acid | (1,6-Hexanediylbis(nitrilobis(methylene)))tetrakisphosphonic acid | Phosphonic acid, (1,6-hexanediylbis(nitrilobis(methylene)))tetrakis- | BRN 2405158 | 8MUB34NVUI | Hexamethylenediamine-N,N,N',N'

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Hexamethylenebis(nitrilodimethylene)tetraphosphonic acid | (1, 6-Hexanediylbis(nitrilobis(methylene)))tetrakisphosphonic acid | Phosphonic acid, (1, 6-hexanediylbis(nitrilobis(methylene)))tetrakis- | BRN 2405158 | 8MUB34NVUI | Hexamethylenediamine-N, N, N', N'

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504756018
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756018
• Sonrisas canónicas: C(CCCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O
• IUPAC Name: [6-[bis(phosphonomethyl)amino]hexyl-(phosphonomethyl)amino]methylphosphonic acid
• InChIKey: KIDJHPQACZGFTI-UHFFFAOYSA-N
• INCHI: 1S/C10H28N2O12P4/c13-25(14,15)7-11(8-26(16,17)18)5-3-1-2-4-6-12(9-27(19,20)21)10-28(22,23)24/h1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)
• Isómeros SMILES: C(CCCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O
• WGK Alemania: 3
• Peso molecular: 492.23
• Beilstein: 2405158
• Reaxy-Rn: 2405158
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2405158&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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 Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organophosphonic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organonitrogen compound - Aliphatic acyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 492.230 g/mol
• XLogP3: -9.700
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 15
• Exact Mass: 492.059 Da
• Monoisotopic Mass: 492.059 Da
• Topological Polar Surface Area: 237.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 547.000
• 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

Referencias

1. Shu Wang, Shuhui Sun, Chao Shan, Bingcai Pan.  (2019)  Analysis of trace phosphonates in authentic water samples by pre-methylation and LC-Orbitrap MS/MS.  WATER RESEARCH,      [PMID:31181449] [10.1016/j.watres.2019.05.099]

2. Shuhui Sun, Shu Wang, Yuxuan Ye, Bingcai Pan.  (2019)  Highly efficient removal of phosphonates from water by a combined Fe(III)/UV/co-precipitation process.  WATER RESEARCH,      [PMID:30685633] [10.1016/j.watres.2019.01.007]

3. Hengtong Xia, Xiaoyu Chen, Zhihao Chen, Zihao Zhang, Lei Wang, Wenzhong Yang, Xiaoshuang Yin, Yun Chen, Ying Liu, Ruodong Yang.  (2024)  Kinetic mechanisms of organophosphine compounds on calcium carbonate crystal growth: Cruising effect and Spatial matching.  POWDER TECHNOLOGY,      [PMID:] [10.1016/j.powtec.2024.119622]

4. Chengyi Wang, Siyue Xue, Yubo Xu, Ran Li, Yangbo Qiu, Chao Wang, Long-Fei Ren, Jiahui Shao.  (2024)  Novel electrocatalytic capacitive deionization with catalytic electrodes for selective phosphonate degradation: Performance and mechanism.  WATER RESEARCH,      [PMID:38657308] [10.1016/j.watres.2024.121614]

5. Mingtan Wang, Guoqing Xiao, Fei Wang, Chunlin Chen, Junjie Cao, Jing Gou, Xiyi Ma, Hongxin Yan.  (2024)  Research on BN-based waterborne anticorrosive coatings integrating long-lasting anticorrosive, high cross-linking and self-healing properties.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.154555]

6. Ningyi Chen, Ying Xu, Dan Wang, Ge Zhao, Kehao Huang, Bingjun Pan.  (2026)  Nanogold Array Sensors Leveraging Interaction-Sensitive UV Shifts for Portable Speciation of Phosphorus in Water.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:41725160] [10.1021/acs.est.5c17656]