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Home> Hot Product Listed D   > Diazene,(4-isothiocyanatophenyl)(4-nitrophenyl)- (9CI)
127-73-1 structure

Diazene,(4-isothiocyanatophenyl)(4-nitrophenyl)- (9CI)

Iupac Name:N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CAS No.:127-73-1
Molecular Weight:306.34
Molecular Formula:C12H5CL3O (isomer)
Names and Identifiers
Synonyms

(4-isothiocyanatophenyl)-(4-nitrophenyl)diazene (4-isothiocyanatophenyl)(4-nitrophenyl)diazene (e)-(4-isothiocyanatophenyl)-(4-nitrophenyl)diazene (e)-(4-isothiocyanatophenyl)(4-nitrophenyl)diazene (e)-1-(4-isothiocyanatophenyl)-2-(4-nitrophenyl)diazene 1-(4-(hydroxy(oxido)amino)phenyl)-2-(4-isothiocyanatophenyl)diazene 4-isothiocyanato-4'-nitroazobenzene 4-Nitro-4'-isothiocyanatoazobenzene 4-Nitroazobenzene-4'-isothiocyanate AC1L5Y1L AC1Q20P8 CTK4F4255 Isothiocyanicacid, p-[(p-nitrophenyl)azo]phenyl ester (8CI) J3.497.479I nsc 137466 nsc137466 nsc-137466 OR085444 OR247464 ZINC100535832 ZINC17723850

Inchi
InChI=1S/C13H14N4O3S/c1-9-7-8-14-13(15-9)17-21(19,20)12-5-3-11(4-6-12)16-10(2)18/h3-8H,1-2H3,(H,16,18)(H,14,15,17)
InChkey
PHFJZKMLXDFUNB-UHFFFAOYSA-N
Canonical Smiles
CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C
Properties
Density
1.68
Melting Point
250-252°C
Boiling Point
400.1°Cat760mmHg
Refractive Index
1.609
Reach Info
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:306.34g/mol
  • Molecular Formula:C12H5CL3O
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0
  • Exact Mass:306.079
  • Monoisotopic Mass:306.079
  • Complexity:455
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:109A^2
  • Heavy Atom Count:21
  • 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: AAADccBzsABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgQQQAAACAjB1gQ/0ZbIEAKo ATV3dHDCgDkxAqAJ2Dg4ZJiIKKLA2dGEJAholALIyCcQAAAAAAQAAAAAAAAACAAAAAAAAAAAAAAA AA==
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