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Urea,N-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]-1-piperidinyl]methyl]cyclohexyl]-N'-(4-nitrophenyl)-, rel- structure
Urea,N-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]-1-piperidinyl]methyl]cyclohexyl]-N'-(4-nitrophenyl)-, rel- structure

Urea,N-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]-1-piperidinyl]methyl]cyclohexyl]-N'-(4-nitrophenyl)-, rel-

Iupac Name:1,4,7,10,13,16-hexaoxacyclooctadecane
CAS No.:17455-13-9
Molecular Weight:264.31536
1. Names and Identifiers
1.1 Name
Urea,N-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]-1-piperidinyl]methyl]cyclohexyl]-N'-(4-nitrophenyl)-, rel-
1.2 CAS No.
17455-13-9
1.3 CID
28557
1.4 Molecular Formula
C27H36FN3O2 (isomer)
1.5 Inchi
InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2
1.6 InChkey
XEZNGIUYQVAUSS-UHFFFAOYSA-N
1.7 Canonical Smiles
C1COCCOCCOCCOCCOCCO1
1.8 Isomers Smiles
C1COCCOCCOCCOCCOCCO1
2. 3D Conformer
3. Properties
3.1 Melting Point
36-40℃
3.2 Vapour
4.09E-06mmHg at 25°C
3.3 Refractive Index
1.4577 (50 C)
4. Safety and Handling
4.1 Risk Statements
R20/22;R36
4.2 Safety Statements
S26;S39
4.3 HazardClass
6.1(b)
4.4 PackingGroup
III
4.5 Transport
2811
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:264.31536g/mol
  • Molecular Formula:C27H36FN3O2
  • XLogP3-AA:_0.7
  • Exact Mass:264.157289
  • Monoisotopic Mass:264.157289
  • Complexity:108
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:55.4
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
8. Question & Answer
  • I know crown ethers can be used to complex metal ions. Question : What important properties do 18-crown-6 change during the benzannulation from 18-crown-6 to DB18C6 (dibenzo-18-crown-6)? How do these change? (Disclaimer: I know that DB18C6 does not necessary to be synthesised from 18C6) Motivation:...
  • 18-crown-6 (18C6, 18c6, [18]-Crown-6) functions as a ligand for some metal cations with a particular affinity for potassium cations (binding constant in methanol: 106 M−1) [1]. It can solubilize metal salts, particularly potassium salts, in nonpolar and dipolar aprotic solvents. Thus, it is w...
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