4-(difluoromethyl)pyridine

• ChemBase ID: 66016
• Molecular Formular: C6H5F2N
• Molecular Mass: 129.1074064
• Monoisotopic Mass: 129.03900561
• SMILES: c1cc(ccn1)C(F)F
• Canonical SMILES: FC(c1ccncc1)F
• InChI: InChI=1S/C6H5F2N/c7-6(8)5-1-3-9-4-2-5/h1-4,6H
• InChIKey: XPNKTOPRNGWNCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethyl)pyridine
• IUPAC Traditional name: 4-(difluoromethyl)pyridine
• Synonyms: 4-(Difluoromethyl)pyridine; 4-(Difluoromethyl)pyridine

Database IDs

• CAS Number: 82878-62-4
• MDL Number: MFCD11226631
• PubChem SID: 162031755
• PubChem CID: 640476

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.0567338
• LogD (pH = 7.4): 1.143404
• Log P: 1.1446614
• Molar Refractivity: 28.9851 cm^3
• Polarizability: 10.787519 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Physical Property

• Flash Point: 123.8 °F; 51 °C
• Density: 1.207 g/mL at 25 °C
• Refractive Index: n20/D 1.463

Safety Information

• Storage Warning: FLAMMABLE
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H5F2N

DETAILS

Sigma Aldrich - 733261

Packaging
1 g in glass bottle