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Home> Hot Product Listed 2   > 2,5,8,11,14-Pentaoxahexadecan-16-ol,triester with boric acid (H3BO3) (9CI)
55-06-1 structure

2,5,8,11,14-Pentaoxahexadecan-16-ol,triester with boric acid (H3BO3) (9CI)

Iupac Name:sodium;(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
CAS No.:55-06-1
Molecular Weight:672.959
Molecular Formula:C14H20N2O2 (isomer)
Names and Identifiers
Synonyms

2,5,8,11,14-Pentaoxahexadecan-16-ol, triester with boric acid (H3BO3) tris[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethyl]]orthoborate

Inchi
InChI=1S/C15H12I3NO4.Na/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;/h1-4,6,12,20H,5,19H2,(H,21,22);/q;+1/p-1/t12-;/m0./s1
InChkey
SBXXSUDPJJJJLC-YDALLXLXSA-M
Canonical Smiles
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)[O-])N)I)I)O.[Na+]
Isomers Smiles
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)[O-])N)I)I)O.[Na+]
Properties
Melting Point
205℃
Alpha
20 o (C=2,ALCOHOL/1.2N HCL)
Safety and Handling
Risk Statements
R20/21/22
Safety Statements
S24/25
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:672.959g/mol
  • Molecular Formula:C14H20N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:672.772
  • Monoisotopic Mass:672.772
  • Complexity:408
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:95.6A^2
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADccByOCAAAwAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAwCAAADCzDmAQwDoBABgCI AiDSCAACCAAgIAAIiIGGCIgOJjKGsRuCeCCk0BEIuAfYyKCOIQAAAAAAAABCAAAAAAAAAAAAAAAA AA==
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