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Benzene,2-chloro-5-(methylsulfonyl)-1,3-dinitro- structure
Benzene,2-chloro-5-(methylsulfonyl)-1,3-dinitro- structure

Benzene,2-chloro-5-(methylsulfonyl)-1,3-dinitro-

Iupac Name:2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CAS No.:1341200-45-0
Molecular Weight:516.061
1. Names and Identifiers
1.1 Name
Benzene,2-chloro-5-(methylsulfonyl)-1,3-dinitro-
1.2 Synonyms

1-Chloro-4-(methylsulfonyl)-2,6-dinitrobenzene 1-chloro-4-methylsulfonyl-2,6-dinitrobenzene 2,6-dinitro-4-(methyl-sulfonyl)-chlorbenzol 2-chloro-5-methylsulfonyl-1,3-dinitrobenzene 4-chloro-3,5-dinitrophenylmethyl sulfone AC1L52WU AC1Q5AJ2 benzene, 2-chloro-5-(methylsulfonyl)-1,3-dinitro- CTK4I9807 DTXSID50197075 Sulfone,4-chloro-3,5-dinitrophenyl methyl (7CI,8CI)

1.3 CAS No.
1341200-45-0
1.4 CID
56839178
1.5 EINECS(EC#)
610-634-5
1.6 Molecular Formula
C19H22O3 (isomer)
1.7 Inchi
InChI=1S/C24H30ClN7O2S/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29)
1.8 InChkey
YUAALFPUEOYPNX-UHFFFAOYSA-N
1.9 Canonical Smiles
CN1CCN(CC1)CC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)N(C)C)Cl
1.10 Isomers Smiles
CN1CCN(CC1)CC2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)N(C)C)Cl
2. 3D Conformer
3. Properties
3.1 Density
1.343
4. 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

5. Computational chemical data
  • Molecular Weight:516.061g/mol
  • Molecular Formula:C19H22O3
  • Compound Is Canonicalized:True
  • Exact Mass:515.187
  • Monoisotopic Mass:515.187
  • Complexity:752
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:102A^2
  • Heavy Atom Count:35
  • 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: AAADceB7sABEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB0AAAHAYQQAAADArBWiQ/8ZfIEAKg AjZnZHDCgDkxA6AJ2DwoZJiIaOLA2dHUJAhokALIyCcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAA AA==
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