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Home> Hot Product Listed T   > T6558408
4221-80-1 structure

T6558408

Iupac Name:(2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate
CAS No.:4221-80-1
Molecular Weight:438.64
Molecular Formula:C23H19N7O3 (isomer)
Names and Identifiers
Synonyms

1-[(1-butyl-1h-1,2,3,4-tetrazol-5-yl)methyl]-4-(2-fluorobenzoyl)piperazine MCULE-3694528328 MOLPORT-009-532-854 Z297729686 ZINC40494075

Inchi
InChI=1S/C29H42O3/c1-26(2,3)19-13-14-23(20(17-19)27(4,5)6)32-25(31)18-15-21(28(7,8)9)24(30)22(16-18)29(10,11)12/h13-17,30H,1-12H3
InChkey
KJYSXRBJOSZLEL-UHFFFAOYSA-N
Canonical Smiles
CC(C)(C)C1=CC(=C(C=C1)OC(=O)C2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)C(C)(C)C
Isomers Smiles
CC(C)(C)C1=CC(=C(C=C1)OC(=O)C2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)C(C)(C)C
Properties
Melting Point
195-197°C
Refractive Index
1.52
Safety and Handling
PackingGroup
Z01
Transport
无资料 
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:438.64g/mol
  • Molecular Formula:C23H19N7O3
  • Compound Is Canonicalized:True
  • Exact Mass:438.313
  • Monoisotopic Mass:438.313
  • Complexity:613
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5A^2
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:0
  • 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: AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADgSAmAAyDoAABgCI AiDSCAACCAAkIAAIiAEGCMgMJjKGNRqCeyCkwBEIuYeI7PzPoAACAAAIAABAAAQAABAAAAAAAAAA AA==
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