Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Encyclopedia > Hot Product Listed 5   > 5-Isothiazolecarboxylicacid, 4-amino-3-[3-(trifluoromethyl)phenyl]-, butyl ester
59597-77-2 structure

5-Isothiazolecarboxylicacid, 4-amino-3-[3-(trifluoromethyl)phenyl]-, butyl ester

CAS No.:59597-77-2
Molecular Weight:266.37584
Molecular Formula:C12H20O2 (isomer)
Names and Identifiers
Synonyms

4-amino-3-[3-(trifluoromethyl)phenyl]-5-isothiazolecarboxylic acid butyl ester AC1MIE0S AKOS030571276 butyl 4-amino-3-(3-(trifluoromethyl)phenyl)isothiazole-5-carboxylate butyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate butyl 4-amino-3-[3-(trifluoromethyl)phenyl]isothiazole-5-carboxylate butyl4-amino-3-[3- phenyl]isothiazole-5-carboxylate CTK5H4037 DTXSID10239900 einecs 300-185-0 HE063472

Inchi
InChI=1S/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m1/s1
InChkey
QVJMXSGZTCGLHZ-HONBPKQLSA-N
Canonical Smiles
CC(=CCCC(=CC(=O)OC)C)CCC1C(O1)(C)C
Isomers Smiles
C/C(=C\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1C(O1)(C)C
Properties
Density
1.42
Flash Point
266°C
Computational chemical data
  • Molecular Weight:266.37584g/mol
  • Molecular Formula:C12H20O2
  • Exact Mass:266.188195
  • Monoisotopic Mass:266.188195
  • Complexity:378
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:38.8
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
 
<