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Home> Hot Product Listed M   > MOLPORT-005-383-021
12221-52-2 structure

MOLPORT-005-383-021

Iupac Name:4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-dimethylaniline
CAS No.:12221-52-2
Molecular Weight:245.31
Molecular Formula:C13H14FNO4S (isomer)
Names and Identifiers
Synonyms

3-{[(furan-2-yl)methyl](phenyl)sulfamoyl}-4-methylbenzoic acid MCULE-3679723541 T6860961 Z223229504 ZINC13248860

Inchi
InChI=1S/C12H17N6/c1-16(2)11-7-5-10(6-8-11)14-15-12-17(3)9-13-18(12)4/h5-9H,1-4H3/q+1
InChkey
PMJXPPBTJCUKGB-UHFFFAOYSA-N
Canonical Smiles
CN1C(=[N+](C=N1)C)N=NC2=CC=C(C=C2)N(C)C
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:245.31g/mol
  • Molecular Formula:C13H14FNO4S
  • Compound Is Canonicalized:True
  • Exact Mass:245.151
  • Monoisotopic Mass:245.151
  • Complexity:284
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:49.7A^2
  • Heavy Atom Count:18
  • 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: AAADceBzgAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAAIAAAACAiBEAQ30IcMEACi ACRDZACSAAsxgoANyAAIZIiIKCLAkZGEIAhogABIyAcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAA AA==
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Recommended Suppliers
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  • Fax:86-571-85134895
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  • Fax:
  • Tel:+86-571-85134551
  • Fax:
  • Tel:86-574-83851061 86-574-87083208
  • Fax:
  • Tel:0086-21-50563169
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  • Tel:1-631-5046093
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