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Home> Hot Product Listed Z   > ZINC20222866
115-88-8 structure

ZINC20222866

Iupac Name:octyl diphenyl phosphate
CAS No.:115-88-8
Molecular Weight:362.406
Molecular Formula:C7H17NO2 (isomer)
Names and Identifiers
Synonyms

2-(4-(tert-butyl)phenyl)benzo[d]oxazole-5-carboxylic acid AK522324 AKOS025134210 SCHEMBL11566111

Inchi
InChI=1S/C20H27O4P/c1-2-3-4-5-6-13-18-22-25(21,23-19-14-9-7-10-15-19)24-20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3
InChkey
YAFOVCNAQTZDQB-UHFFFAOYSA-N
Canonical Smiles
CCCCCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
Properties
Vapour
4.71E-07mmHg at 25°C
Refractive Index
1.523
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:362.406g/mol
  • Molecular Formula:C7H17NO2
  • Compound Is Canonicalized:True
  • Exact Mass:362.165
  • Monoisotopic Mass:362.165
  • Complexity:352
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:44.8A^2
  • Heavy Atom Count:25
  • 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: AAADceB4OAIAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAACAACASgkAIyBoAAARCA QCBCAIACAAAgIAAIiAAGCIgIJiKAERKAMAAkwBEIiAeAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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