2-chloro-4-(chloromethyl)-6-methoxypyridine

• ChemBase ID: 61635
• Molecular Formular: C7H7Cl2NO
• Molecular Mass: 192.04258
• Monoisotopic Mass: 190.99046921
• SMILES: n1c(cc(cc1OC)CCl)Cl
• Canonical SMILES: COc1cc(CCl)cc(n1)Cl
• InChI: InChI=1S/C7H7Cl2NO/c1-11-7-3-5(4-8)2-6(9)10-7/h2-3H,4H2,1H3
• InChIKey: ZGVSEGYOCISGLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(chloromethyl)-6-methoxypyridine
• IUPAC Traditional name: 2-chloro-4-(chloromethyl)-6-methoxypyridine
• Synonyms: 2-Chloro-4-(chloromethyl)-6-methoxypyridine

Database IDs

• MDL Number: MFCD12405630
• PubChem SID: 162027376
• PubChem CID: 22625060

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6038234
• LogD (pH = 7.4): 2.6038237
• Log P: 2.6038237
• Molar Refractivity: 46.4108 cm^3
• Polarizability: 17.62423 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42 °C; 40-42°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%