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Home> Encyclopedia > Hot Product Listed 5   > 5H-Benz[b]arsindole-5-carbonitrile
571-55-1 structure

5H-Benz[b]arsindole-5-carbonitrile

Iupac Name:ethyl (2E)-2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
CAS No.:571-55-1
Molecular Weight:240.178
Molecular Formula:C17H18N4O (isomer)
Names and Identifiers
Synonyms

2-27-00-00943 (beilstein handbook reference) 5-cyano-5h-dibenzarsenole 5h-benzo[b]arsindole-5-carbonitrile 5h-dibenzarsenole, 5-cyano- 5H-Dibenzarsole-5-carbonitrile benzo[b]arsindole-5-carbonitrile CTK2F3938 DTXSID70213701 LS-60347 PL033019 tl-65

Inchi
InChI=1S/C9H11F3O4/c1-3-15-5-6(8(14)16-4-2)7(13)9(10,11)12/h5H,3-4H2,1-2H3/b6-5+
InChkey
XNGGOXOLHQANRB-AATRIKPKSA-N
Canonical Smiles
CCOC=C(C(=O)C(F)(F)F)C(=O)OCC
Properties
Boiling Point
504°C at 760 mmHg
Refractive Index
n20/D 1.429(lit.)
HS Code
2918990090
Safety and Handling
Risk Statements
R22;R36/37/38
Safety Statements
S23;S26;S36/37/39
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

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:240.178g/mol
  • Molecular Formula:C17H18N4O
  • Compound Is Canonicalized:True
  • Exact Mass:240.061
  • Monoisotopic Mass:240.061
  • Complexity:294
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:52.6A^2
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBwOYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGwAAAAAADASggBICCAAABACI AoDSCAAACAAgIAAAAAEAAEgABBQIIAACAAAEIAAAIIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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