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Home> Hot Product Listed P   > Phenol,2-[4-(dimethylamino)-1-phenylbutyl]-, hydrochloride (1:1)
851484-94-1 structure

Phenol,2-[4-(dimethylamino)-1-phenylbutyl]-, hydrochloride (1:1)

Iupac Name:4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CAS No.:851484-94-1
Molecular Weight:321.373
Molecular Formula:H7O16P5 (isomer)
Names and Identifiers
Synonyms

2-(4-(dimethylamino)-1-phenylbutyl)phenol hydrochloride 2-[4-(dimethylamino)-1-phenylbutyl]phenol,hydrochloride AC1MIPCH CTK8G7732 frgqfwhavltgfb-uhfffaoysa-n KB-222099 LS-104480 n,n-dimethyl-4-(2-hydroxyphenyl)-4-phenylbutylamine hydrochloride OR149030 phenol, 2-(4-(dimethylamino)-1-phenylbutyl)-, hydrochloride Phenol,2-[4-(dimethylamino)-1-phenylbutyl]-, hydrochloride (9CI)

Inchi
InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-9-13(14(10-18)15(19)20)11-5-7-12(22-4)8-6-11/h5-8,13-14H,9-10H2,1-4H3,(H,19,20)
InChkey
ISEHHCOIDMZBSU-UHFFFAOYSA-N
Canonical Smiles
CC(C)(C)OC(=O)N1CC(C(C1)C(=O)O)C2=CC=C(C=C2)OC
Properties
Density
0.855
Boiling Point
490.8°C at 760 mmHg
Flash Point
156.4°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:321.373g/mol
  • Molecular Formula:H7O16P5
  • Compound Is Canonicalized:True
  • Exact Mass:321.158
  • Monoisotopic Mass:321.158
  • Complexity:437
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:76.1A^2
  • Heavy Atom Count:23
  • 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: AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAACAAADUTBmAYyDoMABgCI AiDSGAACCAAgIAAIiAEOCIgMJjqEsRuMcCAmxhGIqAe8yPCOoAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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