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Home> Hot Product Listed M   > MOLPORT-005-311-788
33262-29-2 structure

MOLPORT-005-311-788

Iupac Name:1,2,3,4,6,7,8,9-octadeuteriodibenzothiophene
CAS No.:33262-29-2
Molecular Weight:192.305
Molecular Formula:C9H7CLOS (isomer)
Names and Identifiers
Synonyms

AC1Q3E2U AKOS026850512 EN300-31170 n-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide hydrochloride n-1,3-benzothiazol-2-ylpyrrolidine-2-carboxamide hydrochloride NE49945

Inchi
InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/i1D,2D,3D,4D,5D,6D,7D,8D
InChkey
IYYZUPMFVPLQIF-PGRXLJNUSA-N
Canonical Smiles
C1=CC=C2C(=C1)C3=CC=CC=C3S2
Properties
Melting Point
97-100 °C(lit.)
Safety and Handling
Risk Statements
22
Safety Statements
Hazard Codes XnRisk Statements 22Safety Statements 36WGK Germany 3
Computational chemical data
  • Molecular Weight:192.305g/mol
  • Molecular Formula:C9H7CLOS
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.4
  • Exact Mass:192.085
  • Monoisotopic Mass:192.085
  • Complexity:170
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:28.2A^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:8
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBwAABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgB/AAAGAQAAAAADACAWAAwAcAAAAiE AiBCAAADAIAgCBBIiBgAAIgIICKgERCAIAAggAAoiAcAgMAOgAAAAAAEAAAAAAAAAAgAAAAAAAAA AA==
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