2-(difluoromethyl)pyridine

• ChemBase ID: 66010
• Molecular Formular: C6H5F2N
• Molecular Mass: 129.1074064
• Monoisotopic Mass: 129.03900561
• SMILES: c1(ccccn1)C(F)F
• Canonical SMILES: FC(c1ccccn1)F
• InChI: InChI=1S/C6H5F2N/c7-6(8)5-3-1-2-4-9-5/h1-4,6H
• InChIKey: KUHSAAHTEMAJTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethyl)pyridine
• IUPAC Traditional name: 2-(difluoromethyl)pyridine
• Synonyms: 2-(Difluoromethyl)pyridine; 2-(Difluoromethyl)pyridine

Database IDs

• CAS Number: 114468-01-8
• MDL Number: MFCD11226632
• PubChem SID: 162031749
• PubChem CID: 639501

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3010958
• LogD (pH = 7.4): 1.301611
• Log P: 1.3016175
• Molar Refractivity: 28.6314 cm^3
• Polarizability: 10.790263 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: : soluble1.454 at 20 °C
• Boiling Point: 60-61°C/40mm
• Flash Point: 105.8 °F; 41 °C
• Density: 1.204; 1.204 g/mL at 25 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 10-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

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

DETAILS

Sigma Aldrich - 733962

Packaging
1 g in glass bottle