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104512-96-1 structure

Iupac Name:(2E)-5-methoxy-2-(nitrosomethylidene)-1,3-dihydrobenzimidazole
CAS No.:104512-96-1
Molecular Weight:191.19
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C9H9N3O2/c1-14-6-2-3-7-8(4-6)12-9(11-7)5-10-13/h2-5,11-12H,1H3/b9-5+
InChkey
XXDAGILFTZWURJ-WEVVVXLNSA-N
Canonical Smiles
COC1=CC2=C(C=C1)NC(=CN=O)N2
Properties
Appearance
White crystalline powder
Density
1.372
Boiling Point
514.4°Cat760mmHg
Flash Point
144.7°C
Solubility
H2O: at <70 °Csoluble
Color/Form
Liquid
Safety and Handling
Safety

Moderately is toxic by ingestion and probably by inhalation. Combustible when exposed to heat, flame, or oxidizing materials. To fight fire, use water spray, fog, foam, dry chemical, CO2. When heated to decomposition, Chlorinated diphenyl oxide (CAS NO.31242-93-0) emits toxic fumes of Cl. See also ETHERS and ALDRIN (a closely related compound).
RIDADR: 3077
HazardClass: 9
PackingGroup: III

Toxicity
1.    

orl-rat LD:>500 mg/kg

    NCNSA6    National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. 5 (1953),16.
Formulations/Preparations
Trade names: Bloat Guard; Therabloat
A block polymer of ethylene oxide and propylene oxide... .
Exposure Standards and Regulations
Oral dosage form new animal drugs: Poloxalene. (a) Specifications. Polyoxypropylene-polyoxyethylene glycol nonionic block polymer. ... Conditions of use. (1) For treatment of legume (alfalfa, clover) bloat in cattle. (2) For control of legume (alfalfa, clover) bloat in cattle. (3) For prevention of legume (alfalfa, clover) and wheat pasture bloat in cattle. (4) For control of legume (alfalfa, clover) and wheat pasture bloat in cattle.
New animal drugs for use in animal feeds: Poloxalene. (a) Approvals. (1) Dry Type A medicated articles: 53 percent to 000069 in 510.600(c) of this chapter. (2) Liquid Type A medicated articles: 99.5 percent to 000069 in 510.600(c) of this chapter. (b) Conditions of use. (1) For prevention of legume (alfalfa, clover) and wheat pasture bloat in cattle.
New animal drugs for use in animal feeds: Poloxalene free-choice liquid Type C feed. (a) Approvals. Type A medicated articles: 99.5 percent to 066104 in 510.600(c) of this chapter. (b) Conditions of use. (1) For control of legume (alfalfa, clover) and wheat pasture bloat in cattle ... (2) For control of legume (alfalfa, clover) bloat in cattle grazing of prebloom legumes.
Poloxalene is a food additive permitted in feed and drinking water of animals.
Specification

 Chlorinated diphenyl oxide , its cas register number is 31242-93-0. It also can be called 1,1'-Oxybisbenzene hexachloro deriv. ; 1,1'-Oxybishexachloro benzene, derivative ; Ether, hexachlorophenyl ; Hxachloro diphenyl oxide ; Heachlorodiphenyl ether ; Hexachlorodiphenyl oxide ; Phenyl ether, hexachloro deriv. ; Trichloro diphenyl ether ; Hexachlorodiphenyloxide ; and Trichloro diphenyl oxide .

Disposal Methods
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
Computational chemical data
  • Molecular Weight:191.19g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • Exact Mass:191.069
  • Monoisotopic Mass:191.069
  • Complexity:254
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:62.7A^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: AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgAUAAAACAzBkAYzxoLQBACB ACRGQgCCCAAhIgAIiAAGfIiMZiLEsZuUMChu0BtI6CewUAMAAEAAAgAAACAAgAAEAAAAQAAAAAAA AA==
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