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Home> Encyclopedia > Hot Product Listed P   > Puberulin
13544-43-9 structure

Puberulin

Iupac Name:6-(trifluoromethyl)-1H-indole
CAS No.:13544-43-9
EINECS(EC#): 262-452-7
Molecular Weight:185.149
Molecular Formula:C20H32O2 (isomer)
Names and Identifiers
Synonyms

(-)-Fructigenine A Fructigenine A Puberulin Rugulosuvine B

Inchi
InChI=1S/C9H6F3N/c10-9(11,12)7-2-1-6-3-4-13-8(6)5-7/h1-5,13H
InChkey
BPYBYPREOVLFED-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC2=C1C=CN2)C(F)(F)F
Properties
Density
1.289
Melting Point
101ºC
Boiling Point
739.7°C at 760 mmHg
Vapour
0.0244mmHg at 25°C
Refractive Index
1.555
HS Code
2933990090
Safety and Handling
Risk Statements
R22;R36/37/38
Safety Statements
S26;S36/37/39
HazardClass
IRRITANT
PackingGroup
III
Transport
2811
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)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

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:185.149g/mol
  • Molecular Formula:C20H32O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.8
  • Exact Mass:185.045
  • Monoisotopic Mass:185.045
  • Complexity:190
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:15.8A^2
  • Heavy Atom Count:13
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcYByAYAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHQAQAAAADAjBHhQ8wPLJkACg AzRnRACCgCAxAiAI2aA4ZJgIIOLAkZGEIAhgkADIyAcQgMAOQAAAQAACAACAAACAAAQAAAAAAAAA AA==
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