Phenol,4-methyl-2,6...

Phenol,4-methyl-2,6-dinitro-, 1-(4-methylbenzenesulfonate)(CAS No. 5465-75-8)

Phenol,4-methyl-2,6-dinitro-, 1-(4-methylbenzenesulfonate)(CAS No. 5465-75-8)

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Phenol,4-methyl-2,6-dinitro-, 1-(4-methylbenzenesulfonate) 5465-75-8 98%

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  • Appearance:Solid
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Details:

【Name】
Phenol,4-methyl-2,6-dinitro-, 1-(4-methylbenzenesulfonate)
【Iupac name】
(4-methyl-2,6-dinitrophenyl) 4-methylbenzenesulfonate
【CAS Registry number】
5465-75-8
【Synonyms】
Phenol,4-methyl-2,6-dinitro-, 4-methylbenzenesulfonate (ester) (9CI)
p-Cresol,2,6-dinitro-, p-toluenesulfonate (6CI)
NSC 25837
【Molecular Formula】
C14H12 N2 O7 S (Products with the same molecular formula)
【Molecular Weight】
352.3193
【Inchi】
InChI=1/C14H12N2O7S/c1-9-3-5-11(6-4-9)24(21,22)23-14-12(15(17)18)7-10(2)8-13(14)16(19)20/h3-8H,1-2H3
【Canonical SMILES】
CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2[N+](=O)[O-])C)[N+](=O)[O-]
Chemical and Physical Properties
【Density】
1.472g/cm3
【Boiling Point】
539°Cat760mmHg
【Refractive Index】
1.613
【Flash Point】
279.8°C
【Computed Properties】
Molecular Weight:352.31928 [g/mol]
Molecular Formula:C14H12N2O7S
XLogP3-AA:3.4
H-Bond Donor:0
H-Bond Acceptor:7
Rotatable Bond Count:3
Exact Mass:352.036521
MonoIsotopic Mass:352.036521
Topological Polar Surface Area:143
Heavy Atom Count:24
Formal Charge:0
Complexity:545
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:6
Feature 3D Anion Count:2
Feature 3D Ring Count:2
Effective Rotor Count:5
Conformer Sampling RMSD:0.8
CID Conformer Count:3

 

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