2,6-bis(chloromethyl)pyridine

• ChemBase ID: 149205
• Molecular Formular: C7H7Cl2N
• Molecular Mass: 176.04318
• Monoisotopic Mass: 174.99555459
• SMILES: c1cc(nc(c1)CCl)CCl
• Canonical SMILES: ClCc1cccc(n1)CCl
• InChI: InChI=1S/C7H7Cl2N/c8-4-6-2-1-3-7(5-9)10-6/h1-3H,4-5H2
• InChIKey: IWQNFYRJSVJWQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(chloromethyl)pyridine
• IUPAC Traditional name: 2,6-bis(chloromethyl)pyridine
• Synonyms: α,α′-Dichloro-2,6-lutidine; 2,6-Bis(chloromethyl)pyridine; α,α′-二氯-2,6-二甲基吡啶; 2,6-双(氯甲基)吡啶

Database IDs

• CAS Number: 3099-28-3
• MDL Number: MFCD00142844
• Beilstein Number: 116355
• PubChem SID: 162243373; 24865315
• PubChem CID: 316654

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0910842
• LogD (pH = 7.4): 2.092977
• Log P: 2.0930014
• Molar Refractivity: 42.5905 cm^3
• Polarizability: 16.78288 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-78 °C; 73-78 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 99%
• Grade: purum
• Empirical Formula (Hill Notation): C7H7Cl2N

DETAILS

Sigma Aldrich - 405418

Packaging
5 g in glass bottle