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Home> Hot Product Listed B   > Benzene, 2-[(1-bromo-1-methylethyl)sulfonyl]-1,3,5-trimethyl-
13983-13-6 structure

Benzene, 2-[(1-bromo-1-methylethyl)sulfonyl]-1,3,5-trimethyl-

CAS No.:13983-13-6
Molecular Weight:820.937
Molecular Formula:C20H19CL2NO (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C43H56N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51H,15-18H2,1-10H3/b12-11+,19-14+,22-13-,28-20+,45-33?/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
InChkey
GPXNRNFJIDBSCN-DPAHYQEUSA-N
Canonical Smiles
CC1C=CC=C(C(=O)N=C2C(=CNN3CCN(CC3)C)C(=O)C4=C5C(=C(C(=C4C2=O)O)C)OC(C5=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C
Isomers Smiles
C[C@H]1/C=C/C=C(/C(=O)N=C2/C(=C\NN3CCN(CC3)C)/C(=O)C4=C5C(=C(C(=C4C2=O)
O)C)O[C@@](C5=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)
C)O)C)OC(=O)C)C)OC)C)\C
Properties
Density
1.21
Vapour
0mmHg at 25°C
Refractive Index
1.613
Flash Point
>110 ºC
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:820.937g/mol
  • Molecular Formula:C20H19CL2NO
  • Compound Is Canonicalized:True
  • Exact Mass:820.389
  • Monoisotopic Mass:820.389
  • Complexity:1780
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:214A^2
  • Heavy Atom Count:59
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:4
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB/vAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEjBAAAAHgAYCAAADRzhmAYCDoNiBgCo A6H2XAKCCAAkIAAYqIFsCNgcdzaGNR6yeWCl4BWMucfL7vzu4AADCAAYAADAAAYQADAAAAAAAAAA AA==
 
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