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Home> Hot Product Listed T   > T6947629
32111-34-5 structure

T6947629

Iupac Name:4-pyridin-2-ylbenzonitrile
CAS No.:32111-34-5
Molecular Weight:180.21
Molecular Formula:C14H21N3O5S (isomer)
Names and Identifiers
Synonyms

2-chloro-n-[2-({[2-(dimethylamino)-2-phenylethyl]carbamoyl}amino)ethyl]benzamide MCULE-5459231030 MOLPORT-009-059-525 Z432676862

Inchi
InChI=1S/C12H8N2/c13-9-10-4-6-11(7-5-10)12-3-1-2-8-14-12/h1-8H
InChkey
CCMRFUCSFRRPNT-UHFFFAOYSA-N
Canonical Smiles
C1=CC=NC(=C1)C2=CC=C(C=C2)C#N
Properties
Refractive Index
1.62
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 32111-34-5 EC: T6947629 ·ECHA C&L Inventory for CAS: CAS: 32111-34-5 EC: T6947629
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:180.21g/mol
  • Molecular Formula:C14H21N3O5S
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.3
  • Exact Mass:180.069
  • Monoisotopic Mass:180.069
  • Complexity:220
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:36.7A^2
  • Heavy Atom Count:14
  • 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: AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAAAAAAADAjBHgQ8gJIIEACw BzRnRACigCAxAiAI2CA4ZJgIoOLAkZGEIAhggADIyA8QgMAOQAAAAAAAAACAAAAAAAAAAAAAAAAA AA==
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  • Fax:86-371-86658258
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