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Home> Hot Product Listed 2   > 2,2,2-TRIBROMOETHYL DICHLOROPHOSPHATE
59-87-0 structure

2,2,2-TRIBROMOETHYL DICHLOROPHOSPHATE

Iupac Name:[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
CAS No.:59-87-0
Molecular Weight:198.138
Molecular Formula:C10H13N3O2 (isomer)
Names and Identifiers
Synonyms

2,2,2-TRIBROMOETHYL DICHLOROPHOSPHATE, 9 7% 2,2,2-TRIBROMOETHYLPHOSPHORODICHLORIDATE Dichloridophosphoric acid 2,2,2-tribromoethyl ester

Inchi
InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+
InChkey
IAIWVQXQOWNYOU-FPYGCLRLSA-N
Canonical Smiles
C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)N
Properties
Density
1.41
Melting Point
236℃ (dec.)
Refractive Index
1.674
Safety and Handling
Risk Statements
R22
Safety Statements
S36
HazardClass
6.1(b)
PackingGroup
III
Transport
3249
Reach Info
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:198.138g/mol
  • Molecular Formula:C10H13N3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.2
  • Exact Mass:198.039
  • Monoisotopic Mass:198.039
  • Complexity:261
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:126A^2
  • Heavy Atom Count:14
  • 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: AAADcYBjuAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgAcAAAACATBkAQxhIByRECp ALFzUwSSCAAsIgAuiAEmbNoMJrKEtZuKGSD0yBEI6Ya8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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