2-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde

• ChemBase ID: 290329
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: O=Cc1c(OCC(F)(F)F)nccc1
• Canonical SMILES: O=Cc1cccnc1OCC(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)5-14-7-6(4-13)2-1-3-12-7/h1-4H,5H2
• InChIKey: BHCQHUHAUPAYCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde
• Synonyms: 2-(2,2,2-Trifluoroethoxy)nicotinaldehyde; 2-(2,2,2-Trifluoroethoxy)nicotinaldehyde; 2-(2,2,2-Trifluoroethoxy)pyridine-3-carboxaldehyde; 2-(2,2,2-三氟乙氧基)吡啶基-3-甲醛

Database IDs

• CAS Number: 902837-51-8
• MDL Number: MFCD07781175
• PubChem SID: 180675860
• PubChem CID: 42553144

CALCULATED PROPERTIES

• Acid pKa: 19.825085
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8598727
• LogD (pH = 7.4): 1.8599571
• Log P: 1.8599583
• Molar Refractivity: 42.7119 cm^3
• Polarizability: 15.274881 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 96%