oxyclozanide(CAS No. 2277-92-1)

oxyclozanide C13H6Cl5NO3 (cas 2277-92-1) Molecular Structure

2277-92-1 Structure

Identification and Related Records

【Name】
oxyclozanide
【Iupac name】
2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide
【CAS Registry number】
2277-92-1
【Synonyms】
2,3,5-trichloro-N-(3,5-dichloro-2-hydroxy-phenyl)-6-hydroxy-benzamide
【EINECS(EC#)】
218-904-0
【Molecular Formula】
C13H6Cl5NO3 (Products with the same molecular formula)
【Molecular Weight】
401.45664
【Inchi】
InChI=1S/C13H6Cl5NO3/c14-4-1-6(16)11(20)8(2-4)19-13(22)9-10(18)5(15)3-7(17)12(9)21/h1-3,20-21H,(H,19,22)
【InChIKey】
JYWIYHUXVMAGLG-UHFFFAOYSA-N
【Canonical SMILES】
C1=C(C=C(C(=C1Cl)O)NC(=O)C2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl
【MOL File】
2277-92-1.mol

Chemical and Physical Properties

【Appearance】
white to yellowish powder
【Density】
1.784g/cm3
【Melting Point】
205 - 210 C
【Boiling Point】
446°Cat760mmHg
【Vapour】
1.43E-08mmHg at 25°C
【Refractive Index】
1.722
【Flash Point】
223.5°C
【Water】
Slightly soluble
【Solubilities】
Slightly soluble
【Storage temp】
0-6°C
【Computed Properties】
Molecular Weight:401.45664 [g/mol]
Molecular Formula:C13H6Cl5NO3
XLogP3-AA:5.7
H-Bond Donor:3
H-Bond Acceptor:3
Rotatable Bond Count:2
Tautomer Count:25
Exact Mass:400.876082
MonoIsotopic Mass:398.879032
Topological Polar Surface Area:69.6
Heavy Atom Count:22
Formal Charge:0
Complexity:415
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:1
Feature 3D Donor Count:3
Feature 3D Ring Count:2
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:10

Safety and Handling

【Hazard Codes】
Xn:Harmful;N:Dangerousfortheenvironment;
【Risk Statements】
R22;R50/53
【Safety Statements 】
S60;S61
【Transport】
25kgs

Biomedical Effects and Toxicity

【Pharmacological Action】
- Agents used to treat cestode, trematode, or other flatworm infestations in man or animals.

Supplier Location

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