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Home> Hot Product Listed M   > MOLPORT-000-715-563
2446-84-6 structure

MOLPORT-000-715-563

Iupac Name:methyl (NE)-N-methoxycarbonyliminocarbamate
CAS No.:2446-84-6
Molecular Weight:146.10100
Molecular Formula:C27H20CLN3O2S (isomer)
Names and Identifiers
Synonyms

1-(3,4-dimethoxyphenyl)-2-[(5,6-dimethyl-1h-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one hydrobromide AC1MEOFH AKOS030507511 AMBCB5654289 cambridge id 5654289 MCULE-2399663017

Inchi
InChI=1S/C4H6N2O4/c1-9-3(7)5-6-4(8)10-2/h1-2H3/b6-5+
InChkey
NCBFTYFOPLPRBX-AATRIKPKSA-N
Canonical Smiles
COC(=O)N=NC(=O)OC
Properties
Vapour
0.238mmHg at 25°C
Refractive Index
1.468
HS Code
2927000090
Safety and Handling
Risk Statements
R11; R36/37/38
Safety Statements
A shock-sensitive explosive. It burns explosively when ignited. When heated to decomposition it emits toxic fumes of NOx.
Transport
UN 1993
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:146.10100g/mol
  • Molecular Formula:C27H20CLN3O2S
  • Compound Is Canonicalized:True
  • Exact Mass:146.033
  • Monoisotopic Mass:146.033
  • Complexity:147
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:77.3A^2
  • Heavy Atom Count:10
  • 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: AAADcYBjOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAFgAIAAAAAAAAAAICCAAABAAK AAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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