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Phenol, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis[2-nitro- structure
Phenol, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis[2-nitro- structure

Phenol, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis[2-nitro-

Iupac Name:(2S)-2-amino-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]pentanediamide
hydrochloride
CAS No.:29122-69-8
Molecular Weight:207.22582
1. Names and Identifiers
1.1 Name
Phenol, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis[2-nitro-
1.2 Synonyms

4,4'-(perfluoropropane-2,2-diyl)bis(2-nitrophenol)

1.3 CAS No.
29122-69-8
1.4 CID
119857
1.5 Molecular Formula
C7H14N2O4S (isomer)
1.6 Inchi
InChI=1S/C11H13NO3/c12-11(13)5-8-1-3-9(4-2-8)14-6-10-7-15-10/h1-4,10H,5-7H2,(H2,12,13)
1.7 InChkey
SOGKXLVYZZXFTN-UHFFFAOYSA-N
1.8 Canonical Smiles
C1C(O1)COC2=CC=C(C=C2)CC(=O)N
1.9 Isomers Smiles
C1C(O1)COC2=CC=C(C=C2)CC(=O)N
2. Properties
3.1 Density
1.443
3.2 Melting Point
163.5-1670C
3.3 Boiling Point
458.6°C at 760 mmHg
3.4 Vapour
1.14E-07mmHg at 25°C
3.5 Refractive Index
1.569
3.6 pKa
7.13±0.10(Predicted)
3. 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

4. Computational chemical data
  • Molecular Weight:207.22582g/mol
  • Molecular Formula:C7H14N2O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.4
  • Exact Mass:207.08954328
  • Monoisotopic Mass:207.08954328
  • Complexity:224
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:64.8
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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