2,6-dihydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 22443
• Molecular Formular: C7H3F3N2O2
• Molecular Mass: 204.1061296
• Monoisotopic Mass: 204.01466201
• SMILES: c1(c(cc(nc1O)O)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1c(O)nc(cc1C(F)(F)F)O
• InChI: InChI=1S/C7H3F3N2O2/c8-7(9,10)4-1-5(13)12-6(14)3(4)2-11/h1H,(H2,12,13,14)
• InChIKey: JRLZWXISQMMITA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2,6-dihydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2,6-Dihydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile; 2,6-Dihydroxy-4-(trifluoromethyl)nicotinonitrile; 2,6-Dihydroxy-4-(trifluoromethyl)nicotinonitrile; 2,6-Dihydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile, 97%; 3-Cyano-2,6-dihydroxy-4-(trifluoromethyl)pyridine; 3-氰基-2,6-二羟基-4-(三氟甲基)吡啶

Database IDs

• CAS Number: 3335-46-4
• MDL Number: MFCD06200911
• PubChem SID: 160985750
• PubChem CID: 2782644

CALCULATED PROPERTIES

• Acid pKa: 9.339879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0712407
• LogD (pH = 7.4): 2.0664103
• Log P: 2.0713024
• Molar Refractivity: 40.1852 cm^3
• Polarizability: 14.0674 Å^3
• Polar Surface Area: 77.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >220°C; 285 (dec) °C; 285(dec.)°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: > 95%; 97%