2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide

• ChemBase ID: 156959
• Molecular Formular: C13H6Cl5NO3
• Molecular Mass: 401.45664
• Monoisotopic Mass: 398.87903146
• SMILES: c1c(cc(c(c1NC(=O)c1c(c(cc(c1Cl)Cl)Cl)O)O)Cl)Cl
• Canonical SMILES: Clc1cc(NC(=O)c2c(O)c(Cl)cc(c2Cl)Cl)c(c(c1)Cl)O
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide
• IUPAC Traditional name: oxyclozanide
• Synonyms: 2,3,5-Trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide; 3,3′,5,5′,6-Pentachloro-2′-hydroxysalicylanilide; Oxyclozanide; 2,3,5-三氯-N-(3,5-二氯-2-羟基苯基)-6-羟基苯甲酰胺; 3,3′,5,5′,6-五氯-2′-羟基水杨酰苯胺; 氯羟柳胺

Database IDs

• CAS Number: 2277-92-1
• EC Number: 218-904-0
• MDL Number: MFCD00864507
• PubChem SID: 162251096; 24860857
• PubChem CID: 16779

CALCULATED PROPERTIES

• Acid pKa: 5.42676
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.1316643
• LogD (pH = 7.4): 3.0719695
• Log P: 5.4782233
• Molar Refractivity: 89.5773 cm^3
• Polarizability: 33.923195 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: CV8576000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C13H6Cl5NO3

DETAILS

Sigma Aldrich - 34078

Legal Information
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