3-chloro-5-(trifluoromethyl)pyridin-2-ol

• ChemBase ID: 7179
• Molecular Formular: C6H3ClF3NO
• Molecular Mass: 197.5423296
• Monoisotopic Mass: 196.98552606
• SMILES: c1(cnc(c(c1)Cl)O)C(F)(F)F
• Canonical SMILES: Oc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12)
• InChIKey: AJPOOWWMZOPUCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 3-chloro-5-(trifluoromethyl)pyridin-2-ol
• Synonyms: 3-Chloro-2-hydroxy-5-(trifluoromethyl)pyridine; 3-chloro-5-(trifluoromethyl)pyridin-2-ol; 3-Chloro-5-(trifluoromethyl)pyridin-2-ol; 3-Chloro-2-hydroxy-5-(trifluoromethyl)pyridine 98%; 3-Chloro-5-(trifluoromethyl)-2-pyridinol; 3-氯-2-羟基-5-(三氟甲基)吡啶

Database IDs

• CAS Number: 76041-71-9
• MDL Number: MFCD00153095
• PubChem SID: 160970486; 24864144
• PubChem CID: 725436

CALCULATED PROPERTIES

• Acid pKa: 9.692686
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5283308
• LogD (pH = 7.4): 2.5261807
• Log P: 2.5283587
• Molar Refractivity: 36.974 cm^3
• Polarizability: 13.501532 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-159°C; 159-161 °C(lit.)

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335
• GHS Precautionary statements: P261-P264-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H3ClF3NO

DETAILS

Sigma Aldrich - 390534

Packaging
1, 5 g in glass bottle