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Home> Encyclopedia > Hot Product Listed 2   > 2-Propenoic-2,3-d2acid, 3-(phenyl-d5)- (9CI)
184766-66-3 structure

2-Propenoic-2,3-d2acid, 3-(phenyl-d5)- (9CI)

Iupac Name:5-[[4-[2-[5-(2-methyl-1,3-dioxolan-2-yl)pyridin-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CAS No.:184766-66-3
Molecular Weight:414.476
Molecular Formula:C10H6CL2O4S2 (isomer)
Names and Identifiers
Synonyms

3-Phenyl-d5-2-propenoic acid-2,3-d2 C6D5CD=CDCO2H TRANS-CINNAMIC-D7 ACID TRANS-CINNAMIC-D7 ACID, 98 ATOM % D

Inchi
InChI=1S/C21H22N2O5S/c1-21(27-10-11-28-21)15-4-5-16(22-13-15)8-9-26-17-6-2-14(3-7-17)12-18-19(24)23-20(25)29-18/h2-7,13,18H,8-12H2,1H3,(H,23,24,25)
InChkey
BKGURYFSOKOYPR-UHFFFAOYSA-N
Canonical Smiles
CC1(OCCO1)C2=CN=C(C=C2)CCOC3=CC=C(C=C3)CC4C(=O)NC(=O)S4
Properties
Density
0.983
Melting Point
59-61°C
Boiling Point
223.1°C at 760 mmHg
Vapour
7.99E-16mmHg at 25°C
Refractive Index
1.607
Flash Point
40.4 ºC
Computational chemical data
  • Molecular Weight:414.476g/mol
  • Molecular Formula:C10H6CL2O4S2
  • Compound Is Canonicalized:True
  • Exact Mass:414.125
  • Monoisotopic Mass:414.125
  • Complexity:590
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:112A^2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7OABAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAAABwAAAHgQQAAAADAzl3ga+jpLIFAio AzV3VACCiCBxIjAI2CE+bJgdJvLksZumOCjm1DHO6AeY2OOOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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