2-chloro-5-(difluoromethyl)pyridine

• ChemBase ID: 66015
• Molecular Formular: C6H4ClF2N
• Molecular Mass: 163.5524664
• Monoisotopic Mass: 163.00003325
• SMILES: c1(ccc(cn1)C(F)F)Cl
• Canonical SMILES: Clc1ccc(cn1)C(F)F
• InChI: InChI=1S/C6H4ClF2N/c7-5-2-1-4(3-10-5)6(8)9/h1-3,6H
• InChIKey: OSQYJPKSEWBNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(difluoromethyl)pyridine
• IUPAC Traditional name: 2-chloro-5-(difluoromethyl)pyridine
• Synonyms: 2-Chloro-5-(difluoromethyl)pyridine

Database IDs

• CAS Number: 71701-99-0
• MDL Number: MFCD16140199
• PubChem SID: 162031754
• PubChem CID: 23053241

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.96888
• LogD (pH = 7.4): 1.9688832
• Log P: 1.9688833
• Molar Refractivity: 34.8512 cm^3
• Polarizability: 12.833709 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 54°C/4mm
• Density: 1.368
• Refractive Index: 1.492

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%