1,3-Bis[(di-tert-butylphosphino)oxy]benzene - ≥94% , CAS No.338800-20-7

CAS: 338800-20-7 Cat. No.: B405179 Molecular Weight: 398.51 EC Number: 810-945-8

GRADE & PURITY ≥94%

Synonyms

B4595 | DTXSID201128277 | T70790 | 3-[[Bis(1,1-dimethylethyl)phosphino]oxy]phenyl P,P-bis(1,1-dimethylethyl)phosphinite | Phosphinous acid, P,P-bis(1,1-dimethylethyl)-, 3-[[bis(1,1-dimethylethyl)phosphino]oxy]phenyl ester | MFCD28975098 | Phosphinousacid,

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

B4595 | DTXSID201128277 | T70790 | 3-[[Bis(1, 1-dimethylethyl)phosphino]oxy]phenyl P, P-bis(1, 1-dimethylethyl)phosphinite | Phosphinous acid, P, P-bis(1, 1-dimethylethyl)-, 3-[[bis(1, 1-dimethylethyl)phosphino]oxy]phenyl ester | MFCD28975098 | Phosphinousacid,

Specifications & Purity

≥94%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥94%

Names and Identifiers

• Canonical Smiles: CC(C)(C)P(C(C)(C)C)OC1=CC(=CC=C1)OP(C(C)(C)C)C(C)(C)C
• IUPAC Name: ditert-butyl-(3-ditert-butylphosphanyloxyphenoxy)phosphane
• InChIKey: WSKMTURBCLMNEL-UHFFFAOYSA-N
• INCHI: 1S/C22H40O2P2/c1-19(2,3)25(20(4,5)6)23-17-14-13-15-18(16-17)24-26(21(7,8)9)22(10,11)12/h13-16H,1-12H3
• Isomeric SMILES: CC(C)(C)P(C(C)(C)C)OC1=CC(=CC=C1)OP(C(C)(C)C)C(C)(C)C
• Molecular Weight: 398.51
• Reaxy-Rn: 9643077
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9643077&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenoxy compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxy compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxy compounds
• Alternative Parents: Organophosphorus compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Organic oxygen compound - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy 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

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive
• Melt Point(°C): 50 °C
• Molecular Weight: 398.500 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 398.25 Da
• Monoisotopic Mass: 398.25 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 367.000
• 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