5-methoxy-2-(trifluoromethyl)pyridine

• ChemBase ID: 24238
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: c1(cnc(cc1)C(F)(F)F)OC
• Canonical SMILES: COc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c1-12-5-2-3-6(11-4-5)7(8,9)10/h2-4H,1H3
• InChIKey: MRHJZBSCOLVMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 5-methoxy-2-(trifluoromethyl)pyridine
• Synonyms: 5-Methoxy-2-(trifluoromethyl)pyridine; 5-Methoxy-2-(trifluoromethyl)pyridine; 5-甲氧基-2-(三氟甲基)吡啶

Database IDs

• CAS Number: 216766-13-1
• MDL Number: MFCD09864699
• PubChem SID: 160987545
• PubChem CID: 22000196

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8615854
• LogD (pH = 7.4): 1.8616008
• Log P: 1.8616009
• Molar Refractivity: 35.966 cm^3
• Polarizability: 13.279056 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%; 98%