2,5-dichloro-3-(difluoromethyl)pyridine

• ChemBase ID: 53687
• Molecular Formular: C6H3Cl2F2N
• Molecular Mass: 197.9975264
• Monoisotopic Mass: 196.9610609
• SMILES: c1(c(cc(cn1)Cl)C(F)F)Cl
• Canonical SMILES: Clc1cnc(c(c1)C(F)F)Cl
• InChI: InChI=1S/C6H3Cl2F2N/c7-3-1-4(6(9)10)5(8)11-2-3/h1-2,6H
• InChIKey: GDFCUTHAIBYLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-3-(difluoromethyl)pyridine
• IUPAC Traditional name: 2,5-dichloro-3-(difluoromethyl)pyridine
• Synonyms: 2,5-Dichloro-3-(difluoromethyl)pyridine; 2,5-Dichloro-3-(difluoromethyl)pyridine; 2,5-Dichloro-alpha,alpha-difluoro-3-picoline

Database IDs

• CAS Number: 71701-93-4
• MDL Number: MFCD18384828
• PubChem SID: 162058450
• PubChem CID: 23053222

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.572928
• LogD (pH = 7.4): 2.572928
• Log P: 2.572928
• Molar Refractivity: 39.656 cm^3
• Polarizability: 14.855154 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 69°C/7mm

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%