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56392-16-6 structure

Iupac Name:1-[4-(1-hydroxy-2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CAS No.:56392-16-6
Molecular Weight:283.368
Molecular Formula:C17H18N2O2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3
InChkey
OFRYBPCSEMMZHR-UHFFFAOYSA-N
Canonical Smiles
CC(C)NCC(COC1=CC=C(C=C1)C(COC)O)O
Isomers Smiles
CC(C)NC[C@H](COC1=CC=C(C=C1)C(COC)O)O
Properties
Density
1.349
Melting Point
65-67°C
Boiling Point
476.7°Cat760mmHg
Vapour
1.97E-08mmHg at 25°C
Refractive Index
1.523
Flash Point
153.3°C
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:283.368g/mol
  • Molecular Formula:C17H18N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.3
  • Exact Mass:283.178
  • Monoisotopic Mass:283.178
  • Complexity:242
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:71A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADDzhmAYyBoLABgCA AiBCAAACCAAgIAAIiIAOCIgPNiKEMRqGeCCm0BGbuAeA4KwOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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