3-(difluoromethyl)pyridine

• ChemBase ID: 38368
• Molecular Formular: C6H5F2N
• Molecular Mass: 129.1074064
• Monoisotopic Mass: 129.03900561
• SMILES: c1c(cccn1)C(F)F
• Canonical SMILES: FC(c1cccnc1)F
• InChI: InChI=1S/C6H5F2N/c7-6(8)5-2-1-3-9-4-5/h1-4,6H
• InChIKey: HKRKGTFBASUFRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)pyridine
• IUPAC Traditional name: 3-(difluoromethyl)pyridine
• Synonyms: 3-(Difluoromethyl)pyridine; 3-(Difluoromethyl)pyridine

Database IDs

• CAS Number: 76541-44-1
• EC Number: 278-487-6
• MDL Number: MFCD11226584
• PubChem SID: 161001675
• PubChem CID: 640475

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1135105
• LogD (pH = 7.4): 1.1442515
• Log P: 1.1446614
• Molar Refractivity: 28.9851 cm^3
• Polarizability: 10.788058 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 42°C/6mm
• Flash Point: 54°C(129°F)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%