AlPhos - ≥98% , CAS No.1805783-60-1

CAS: 1805783-60-1 Cat. No.: A488433 Molecular Weight: 815.06

GRADE & PURITY ≥98%

Synonyms

Di-1-adamantyl(4″-butyl-2″,3″,5″,6″-tetrafluoro-2′,4′,6′-triisopropyl-2-methoxy-meta-terphenyl)phosphine | [4''-Butyl-2'',3'',5'',6''-tetrafluoro-3-methoxy-2',4',6'-tris(1-methylethyl)[1,1':3',1''-terphenyl]-2-yl]bis(tricyclo[3.3.1.1(3,7)]dec-1-yl)phosphi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Di-1-adamantyl(4″-butyl-2″, 3″, 5″, 6″-tetrafluoro-2′, 4′, 6′-triisopropyl-2-methoxy-meta-terphenyl)phosphine | [4''-Butyl-2'', 3'', 5'', 6''-tetrafluoro-3-methoxy-2', 4', 6'-tris(1-methylethyl)[1, 1':3', 1''-terphenyl]-2-yl]bis(tricyclo[3.3.1.1(3, 7)]dec-1-yl)phosphi

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCC1=C(C(=C(C(=C1F)F)C2=C(C=C(C(=C2C(C)C)C3=C(C(=CC=C3)OC)P(C45CC6CC(C4)CC(C6)C5)C78CC9CC(C7)CC(C9)C8)C(C)C)C(C)C)F)F
• IUPAC Name: bis(1-adamantyl)-[2-[3-(4-butyl-2,3,5,6-tetrafluorophenyl)-2,4,6-tri(propan-2-yl)phenyl]-6-methoxyphenyl]phosphane
• InChIKey: ALWIRDZSIXWCBO-UHFFFAOYSA-N
• INCHI: 1S/C52H67F4OP/c1-9-10-12-38-46(53)48(55)45(49(56)47(38)54)44-40(29(4)5)21-39(28(2)3)43(42(44)30(6)7)37-13-11-14-41(57-8)50(37)58(51-22-31-15-32(23-51)17-33(16-31)24-51)52-25-34-18-35(26-52)20-36(19-34)27-52/h11,13-14,21,28-36H,9-10,12,15-20,22-27H2,1-8H3
• Molecular Weight: 815.06
• Reaxy-Rn: 28668837
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28668837&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Terphenyls
• Intermediate Tree Nodes: Not available
• Direct Parent: M-terphenyls
• Alternative Parents: Biphenyls and derivatives Aromatic monoterpenoids Phenylpropanes Cumenes Phenoxy compounds Methoxybenzenes Anisoles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Organic phosphines and derivatives Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Meta-terphenyl - Biphenyl - Monoterpenoid - Aromatic monoterpenoid - P-cymene - Phenylpropane - Cumene - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Halobenzene - Fluorobenzene - Alkyl aryl ether - Aryl halide - Aryl fluoride - Phosphine - Ether - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Organofluoride - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as m-terphenyls. These are terphenyls with a structure containing the 1,3-diphenylbenzene skeleton.
• 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

• Melt Point(°C): 218-223°C
• Molecular Weight: 815.100 g/mol
• XLogP3: 15.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 12
• Exact Mass: 814.487 Da
• Monoisotopic Mass: 814.487 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 58
• Formal Charge: 0
• Complexity: 1270.000
• 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