3,5,6-trichloropyridin-2-ol

• ChemBase ID: 68893
• Molecular Formular: C5H2Cl3NO
• Molecular Mass: 198.43448
• Monoisotopic Mass: 196.92019673
• SMILES: c1(c(cc(c(n1)Cl)Cl)Cl)O
• Canonical SMILES: Clc1cc(Cl)c(nc1O)Cl
• InChI: InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10)
• InChIKey: WCYYAQFQZQEUEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,6-trichloropyridin-2-ol
• IUPAC Traditional name: 3,5,6-trichloro-2-pyridinol
• Synonyms: 3,5,6-Trichloro-2-pyridinol; TCP; 2,3,5-Trichloro-6-hydroxypyridine; 3,5,6-Trichloro-2-pyridone; 3,5,6-Trichloro-2-pyridinol; 2,3,5-三氯-6-羟基吡啶; 3,5,6-三氯-2-吡啶酮; 3,5,6-三氯-2-吡啶酚

Database IDs

• CAS Number: 6515-38-4
• EC Number: 229-405-2
• MDL Number: MFCD00130269
• PubChem SID: 24860669; 162034623
• PubChem CID: 23017

CALCULATED PROPERTIES

• Acid pKa: 8.916579
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0786128
• LogD (pH = 7.4): 3.065939
• Log P: 3.0787768
• Molar Refractivity: 41.6712 cm^3
• Polarizability: 16.02007 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• RTECS: UU7786700
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-41-51/53
• Safety Statements: 26-39-61
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H411
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C5H2Cl3NO

DETAILS

Sigma Aldrich - 33972

Legal Information
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