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5-(3-Chloro-2-oxopropyl)-2-mercaptophenylacetonitrile structure
5-(3-Chloro-2-oxopropyl)-2-mercaptophenylacetonitrile structure

5-(3-Chloro-2-oxopropyl)-2-mercaptophenylacetonitrile

Iupac Name:(1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CAS No.:118864-75-8
Molecular Weight:209.292
1. Names and Identifiers
1.1 Name
5-(3-Chloro-2-oxopropyl)-2-mercaptophenylacetonitrile
1.2 CAS No.
118864-75-8
1.3 CID
1382087
1.4 Molecular Formula
C9H7BRF3NO3 (isomer)
1.5 Inchi
InChI=1S/C15H15N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-9,15-16H,10-11H2/t15-/m0/s1
1.6 InChkey
PRTRSEDVLBBFJZ-HNNXBMFYSA-N
1.7 Canonical Smiles
C1CNC(C2=CC=CC=C21)C3=CC=CC=C3
1.8 Isomers Smiles
C1CN[C@H](C2=CC=CC=C21)C3=CC=CC=C3
2. 3D Conformer
3. Properties
3.1 Melting Point
80-82℃
3.2 Vapour
9.87E-05mmHg at 25°C
3.3 Refractive Index
1.589
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:209.292g/mol
  • Molecular Formula:C9H7BRF3NO3
  • Compound Is Canonicalized:True
  • Exact Mass:209.12
  • Monoisotopic Mass:209.12
  • Complexity:220
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:12A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:1
  • 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: AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHAAQAAAADCjBGAQwAILAAACA AiBCAACCAAAgAAAIiIAIBIgIICKAkRGEIAhgkACIiAcQgMAOgAAAAAAQAAAAAAAAACAAAAAAAAAA AA==
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