4-chloro-2-(chloromethyl)pyridine

• ChemBase ID: 282030
• Molecular Formular: C6H5Cl2N
• Molecular Mass: 162.0166
• Monoisotopic Mass: 160.97990453
• SMILES: n1c(cc(cc1)Cl)CCl
• Canonical SMILES: ClCc1nccc(c1)Cl
• InChI: InChI=1S/C6H5Cl2N/c7-4-6-3-5(8)1-2-9-6/h1-3H,4H2
• InChIKey: LMYLEZYGXCVCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(chloromethyl)pyridine
• IUPAC Traditional name: 4-chloro-2-(chloromethyl)pyridine
• Synonyms: 4-chloro-2-(chloromethyl)pyridine

Database IDs

• CAS Number: 10177-21-6
• MDL Number: MFCD07774098
• PubChem SID: 180667561
• PubChem CID: 13052901

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.026924
• LogD (pH = 7.4): 2.0283144
• Log P: 2.028332
• Molar Refractivity: 38.0506 cm^3
• Polarizability: 15.00765 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.004

Product Information

• Purity: 95%; 95+%; 98%