(2Z)-4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}but-2-en-1-ol

• ChemBase ID: 40776
• Molecular Formular: C10H9ClF3NO2
• Molecular Mass: 267.6321696
• Monoisotopic Mass: 267.02739087
• SMILES: c1(cc(c(nc1)OC/C=C\CO)Cl)C(F)(F)F
• Canonical SMILES: OC/C=C\COc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H9ClF3NO2/c11-8-5-7(10(12,13)14)6-15-9(8)17-4-2-1-3-16/h1-2,5-6,16H,3-4H2/b2-1-
• InChIKey: RMRTZBMWEGBFSV-UPHRSURJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}but-2-en-1-ol
• IUPAC Traditional name: (2Z)-4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}but-2-en-1-ol
• Synonyms: 4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]oxy}-2-buten-1-ol

Database IDs

• MDL Number: MFCD00232293
• PubChem SID: 162045539
• PubChem CID: 16412970

CALCULATED PROPERTIES

• Acid pKa: 15.632919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.511365
• LogD (pH = 7.4): 2.5113664
• Log P: 2.5113664
• Molar Refractivity: 58.0672 cm^3
• Polarizability: 21.13332 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52 °C; 50-52°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%