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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Organic Intermediates  /  Agrochemical Intermediates  /  Pharmaceuticals and Biochemicals
T6817638 structure
T6817638 structure

T6817638

Iupac Name:6-chloro-1H-indole
CAS No.:17422-33-2
Molecular Weight:151.59294
1. Names and Identifiers
1.1 Name
T6817638
1.2 Synonyms

4-methyl-n-[2-(1h-pyrazol-1-yl)phenyl]piperidine-1-carboxamide MCULE-1442654990 MOLPORT-009-553-555 Z434464256 ZINC58279875

1.3 CAS No.
17422-33-2
1.4 CID
87111
1.5 Molecular Formula
C28H28N4O3 (isomer)
1.6 Inchi
InChI=1S/C8H6ClN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H
1.7 InChkey
YTYIMDRWPTUAHP-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CC2=C1C=CN2)Cl
1.9 Isomers Smiles
C1=CC(=CC2=C1C=CN2)Cl
2. Properties
3.1 Melting point
88-91℃
3.1 Refractive index
1.688
3.1 Vapour pressure
0.00309mmHg at 25°C
3.1 Precise Quality
151.01900
3.1 PSA
15.79000
3.1 logP
2.82130
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S37/39
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4. 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

5. Computational chemical data
  • Molecular Weight:151.59294g/mol
  • Molecular Formula:C28H28N4O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:151.0188769
  • Monoisotopic Mass:151.0188769
  • Complexity:126
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:15.8
  • Heavy Atom Count:10
  • 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
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