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Home> Hot Product Listed 1   > 1,3-BUTANEDIOL-DIISOOCTATE-PHTHALIC ANHYDRIDE POLYMER
12227-47-3 structure

1,3-BUTANEDIOL-DIISOOCTATE-PHTHALIC ANHYDRIDE POLYMER

CAS No.:12227-47-3
Molecular Weight:512.47184
Molecular Formula:C7H9N3O3 (isomer)
Names and Identifiers
Synonyms

1,3-butylene glycol/ phthalic anhydride, diisooctyl ester

Inchi
InChI=1/C30H16N4O5/c31-23-19(11-9-17-21(23)27(37)15-7-3-1-5-13(15)25(17)35)29-33-34-30(39-29)20-12-10-18-22(24(20)32)28(38)16-8-4-2-6-14(16)26(18)36/h1-12H,31-32H2
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)C4=NN=C(O4)C5=C(C6=C(C=C5)C(=O)C7=CC=CC=C7C6=O)N)N
Properties
Vapour
5.9E-31mmHg at 25°C
Refractive Index
1.761
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:512.47184g/mol
  • Molecular Formula:C7H9N3O3
  • Exact Mass:512.11207
  • Monoisotopic Mass:512.11207
  • Complexity:970
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:159
  • Heavy Atom Count:39
  • 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
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