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

• ChemBase ID: 54860
• Molecular Formular: C6H4Cl3N
• Molecular Mass: 196.46166
• Monoisotopic Mass: 194.94093217
• SMILES: n1c(c(cc(c1)CCl)Cl)Cl
• Canonical SMILES: ClCc1cnc(c(c1)Cl)Cl
• InChI: InChI=1S/C6H4Cl3N/c7-2-4-1-5(8)6(9)10-3-4/h1,3H,2H2
• InChIKey: XJCSQVBPRZIYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-5-(chloromethyl)pyridine
• IUPAC Traditional name: 2,3-dichloro-5-(chloromethyl)pyridine
• Synonyms: 5-(Chloromethyl)-2,3-dichloropyridine; 2,3-Dichloro-5-(chloromethyl)pyridine

Database IDs

• CAS Number: 54127-31-0
• MDL Number: MFCD00125365
• PubChem SID: 162059623
• PubChem CID: 10176536

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7710817
• LogD (pH = 7.4): 2.771082
• Log P: 2.771082
• Molar Refractivity: 44.4389 cm^3
• Polarizability: 17.055494 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38 °C; 36-38°C

Safety Information

• Storage Warning: Harmful/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%