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6-Chloroisatin(CAS No. 6341-92-0)

6-Chloroisatin C8H4ClNO2 (cas 6341-92-0) Molecular Structure

6341-92-0 Structure

Identification and Related Records

【Name】
6-Chloroisatin
【Iupac name】
6-chloro-1H-indole-2,3-dione
【CAS Registry number】
6341-92-0
【Synonyms】
6-chloro-1H-indole-2,3-dione
3-[5-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-furyl]-4-methyl-benzoic acid
6-chloro-2,3-dihydro-1H-indole-2,3-dione (IM OCS)
【Molecular Formula】
C8H4ClNO2 (Products with the same molecular formula)
【Molecular Weight】
181.58
【Inchi】
InChI=1/C23H15BrN2O6/c1-12-5-6-13(22(29)30)9-17(12)19-8-7-16(32-19)11-18-20(27)25-23(31)26(21(18)28)15-4-2-3-14(24)10-15/h2-11H,1H3,(H,29,30)(H,25,27,31)/b18-11+
【Canonical SMILES】
C1=CC2=C(C=C1Cl)NC(=O)C2=O
【MOL File】
6341-92-0.mol

Chemical and Physical Properties

【Appearance】
Orange Powder
【Density】
1.519 g/cm3
【Melting Point】
262 °C
【Refractive Index】
1.685
【Computed Properties】
Molecular Weight:181.57586 [g/mol]
Molecular Formula:C8H4ClNO2
XLogP3:1.3
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:0
Tautomer Count:6
Exact Mass:180.993056
MonoIsotopic Mass:180.993056
Topological Polar Surface Area:46.2
Heavy Atom Count:12
Formal Charge:0
Complexity:241
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 Donor Count:1
Feature 3D Ring Count:2
Effective Rotor Count:0.2
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Supplier Location

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