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Home> Hot Product Listed R   > RACEMIC-4,12-DIHYDROXY[2,2]PARACYCLOPHANE
577-11-7 structure

RACEMIC-4,12-DIHYDROXY[2,2]PARACYCLOPHANE

Iupac Name:sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
CAS No.:577-11-7
Molecular Weight:444.559
Molecular Formula:C7H11F3N2O (isomer)
Names and Identifiers
Synonyms

4,12-Dihydroxy[2.2]paracyclophane,99%e.e. rac-(R)-4,12-Dihydroxy[2.2]paracyclophane racemic-4,12-Dihydroxy[2.2]paracyclophane,min.97% Tricyclo[8.2.2.2(4,7)]hexadeca-4,6,10,12,13,15-hexaene-5,11-diol, stereoisomer

Inchi
InChI=1S/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1
InChkey
APSBXTVYXVQYAB-UHFFFAOYSA-M
Canonical Smiles
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]
Properties
Melting Point
153-157℃
Safety and Handling
Risk Statements
R22;R36/37/38
Safety Statements
S26;S37/39
Hazard Note
H315; H318
Transport
25kgs
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 10000PLUS view >
Registered companies:
Registrant / Supplier details Latest dossier received
Akzo Nobel Surface Chemistry AB 2016
BASF Personal Care and Nutrition GmbH 2017
BASF plc 2017
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

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:444.559g/mol
  • Molecular Formula:C7H11F3N2O
  • Compound Is Canonicalized:True
  • Exact Mass:444.216
  • Monoisotopic Mass:444.216
  • Complexity:546
  • Rotatable Bond Count:18
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:118A^2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:3
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB4OCBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQAAAAADQCkwAKCCAAABAII AACQCHBAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAHDwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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