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4216-02-8 structure

CAS No.:4216-02-8
Molecular Weight:412.39900
Molecular Formula:C6H9CLO2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C26H12N4O2/c31-25-15-11-12-16-22-14(24-28-18-6-2-4-8-20(18)30(24)26(16)32)10-9-13(21(15)22)23-27-17-5-1-3-7-19(17)29(23)25/h1-12H
InChkey
YMEPVPIIHONYLV-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C2C(=C1)N=C3N2C(=O)C4=CC=C5C6=C(C=CC3=C46)C7=NC8=CC=CC=C8N7C5=O
Properties
Melting Point
490-492ºC
Refractive Index
1.924
Flash Point
34.2 °C
Safety and Handling
Safety

Moderately toxic by ingestion. A disinfecting cleaner. When heated to decomposition it emits toxic fumes of I. See also IODIDES.

Toxicity
1.    

orl-rat LD50:2100 mg/kg

    28ZEAL    Pesticide Index. 4 (1969),301.
Specification

 Nonylphenoxypolyethanol-iodine complex ,its cas register number is 11096-42-7. It also can be called (Nonylphenoxy)poly(ethyleneoxy)ethanol iodine ; and Poly(oxy-1,2-ethanediyl), alpha-(nonylphenyl)-omega-hydroxy-, compd. with iodine . Nonylphenoxypolyethanol-iodine complex (CAS NO.11096-42-7) is the cause mastitis in cattle.

Report

Reported in EPA TSCA Inventory.

Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 10_100 view >
Registered companies:
Registrant / Supplier details Latest dossier received
more >
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:412.39900g/mol
  • Molecular Formula:C6H9CLO2
  • Compound Is Canonicalized:True
  • Exact Mass:412.096
  • Monoisotopic Mass:412.096
  • Complexity:780
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:69.8A^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: AAADccB7sAAAAAAAAAAAAAAAAAAAAWLAAAA8eMGCAAAAAFix/gAAHgAAAAAADAiBnwAx0PcMEACo AydydACCgC0lEqAJmCEwdNiIaLLAnZGUIQhohQLIyacYicCOwAACAAAQACCAAAQAACAAQAAAAAAA AA==
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