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Home> Encyclopedia > Hot Product Listed 2   > 2-Propenoic-1-13C acid(9CI)
1171581-12-6 structure

2-Propenoic-1-13C acid(9CI)

Iupac Name:3-(4-bromo-3-methylphenyl)-5-(3-fluoro-4-methylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CAS No.:1171581-12-6
Molecular Weight:417.238
Molecular Formula:C9H12N2O5 (isomer)
Names and Identifiers
Synonyms

ACRYLIC ACID (1-13C) ACRYLIC-1-13C ACID, 99 ATOM % 13C

Inchi
InChI=1S/C18H14BrFN4O2/c1-9-3-4-11(8-14(9)20)23-17(25)15-16(18(23)26)24(22-21-15)12-5-6-13(19)10(2)7-12/h3-8,15-16H,1-2H3
InChkey
WUCLKLRJAOLQEK-UHFFFAOYSA-N
Canonical Smiles
CC1=C(C=C(C=C1)N2C(=O)C3C(C2=O)N(N=N3)C4=CC(=C(C=C4)Br)C)F
Properties
Flash Point
74.2°C
Safety and Handling
Safety
Hazard Codes C,NRisk Statements 10-34-50-35-20/21/22Safety Statements 26-36-45-61-36/37/39RIDADR UN 2218 8/PG 2 WGK Germany 3
Computational chemical data
  • Molecular Weight:417.238g/mol
  • Molecular Formula:C9H12N2O5
  • Compound Is Canonicalized:True
  • Exact Mass:416.028
  • Monoisotopic Mass:416.028
  • Complexity:632
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:65.3A^2
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccB7sQAAEAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAQAAABQAAAHwBIAAABrCjBmAwywIMAAACK AiVSUACCBAAhAgQYiAGIZKgIYDrA0bGUIAhghCDIyhcVgAAOCAAgQAAAgAAQAECAAAEAAAAAAAAA AA==
 
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