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Benzo[b]thiophene,2,3-dichloro-, 1,1-dioxide 5461-77-8 98%
【Name】
Benzo[b]thiophene,2,3-dichloro-, 1,1-dioxide
【CAS Registry number】
5461-77-8
【Synonyms】
2,3-Dichlorobenzo[b]thiophene1,1-dioxide
2,3-Dichlorothianaphthene S,S-dioxide
NSC 25055
【Molecular Formula】
C8H4 Cl2 O2 S (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C8H4Cl2O2S/c9-7-5-3-1-2-4-6(5)13(11,12)8(7)10/h1-4H
【Canonical SMILES】
C1=CC=C2C(=C1)C(=C(S2(=O)=O)Cl)Cl
【MOL File】
5461-77-8.mol
Chemical and Physical Properties
【Density】
1.68g/cm3
【Boiling Point】
400°Cat760mmHg
【Refractive Index】
1.664
【Flash Point】
195.7°C
【Computed Properties】
Molecular Weight:235.08716 [g/mol]
Molecular Formula:C8H4Cl2O2S
XLogP3-AA:2.5
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:0
Exact Mass:233.930905
MonoIsotopic Mass:233.930905
Topological Polar Surface Area:42.5
Heavy Atom Count:13
Formal Charge:0
Complexity:353
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:2
Feature 3D Ring Count:2
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1
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