{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrol-2-yl}methanol

• ChemBase ID: 40447
• Molecular Formular: C11H8ClF3N2O
• Molecular Mass: 276.6422296
• Monoisotopic Mass: 276.02772523
• SMILES: n1(c2ncc(cc2Cl)C(F)(F)F)c(ccc1)CO
• Canonical SMILES: OCc1cccn1c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H8ClF3N2O/c12-9-4-7(11(13,14)15)5-16-10(9)17-3-1-2-8(17)6-18/h1-5,18H,6H2
• InChIKey: YTVMBIGZHCGDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrol-2-yl}methanol
• IUPAC Traditional name: {1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrol-2-yl}methanol
• Synonyms: {1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-pyrrol-2-yl}methanol

Database IDs

• CAS Number: 321430-86-8
• MDL Number: MFCD00231916
• PubChem SID: 162045210
• PubChem CID: 2763496

CALCULATED PROPERTIES

• Acid pKa: 14.683159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2781594
• LogD (pH = 7.4): 2.2781994
• Log P: 2.2782
• Molar Refractivity: 71.4389 cm^3
• Polarizability: 22.389254 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%