(11aS)-5-tert-Butyl-10,11,12,13-tetrahydro-diindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin - ≥97% , CAS No.912457-08-0

CAS: 912457-08-0 Cat. No.: T282102 Molecular Weight: 338.4 PubChem CID: 11961714

GRADE & PURITY ≥97%

Synonyms

2131111-57-2 | MFCD20926270 | SCHEMBL19317536 | DTXSID20474820 | AKOS015950865 | (11AR)-12-(tert-butyl)-4,5,6,7-tetrahydrodiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine | Diindeno[7,1-de | (S)-FuP-tBu | (R)-FuP-tBu | 12-tert-butyl-4,5,6,7-tetrahydroiind

Storage

Room temperature

Specifications

Synonyms

2131111-57-2 | MFCD20926270 | SCHEMBL19317536 | DTXSID20474820 | AKOS015950865 | (11AR)-12-(tert-butyl)-4, 5, 6, 7-tetrahydrodiindeno[7, 1-de:1', 7'-fg][1, 3, 2]dioxaphosphocine | Diindeno[7, 1-de | (S)-FuP-tBu | (R)-FuP-tBu | 12-tert-butyl-4, 5, 6, 7-tetrahydroiind

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)P1OC2=CC=CC3=C2C4(CC3)CCC5=C4C(=CC=C5)O1
• IUPAC Name: 12-tert-butyl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine
• InChIKey: LLEZTIOCARPMMS-UHFFFAOYSA-N
• INCHI: 1S/C21H23O2P/c1-20(2,3)24-22-16-8-4-6-14-10-12-21(18(14)16)13-11-15-7-5-9-17(23-24)19(15)21/h4-9H,10-13H2,1-3H3
• Isomeric SMILES: CC(C)(C)P1OC2=CC=CC3=C2C4(CC3)CCC5=C4C(=CC=C5)O1
• PubChem CID: 11961714
• Molecular Weight: 338.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: Oxacyclic compounds Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indane - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
• 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
• Boil Point(°C): 429.9±45.0 °C
• Molecular Weight: 338.400 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 338.144 Da
• Monoisotopic Mass: 338.144 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 461.000
• 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