2-chloro-5-[(4-methoxyphenyl)methyl]pyridine

• ChemBase ID: 65960
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: n1c(Cl)ccc(c1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C13H12ClNO/c1-16-12-5-2-10(3-6-12)8-11-4-7-13(14)15-9-11/h2-7,9H,8H2,1H3
• InChIKey: TVOBESLVSRBNDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(4-methoxyphenyl)methyl]pyridine
• IUPAC Traditional name: 2-chloro-5-[(4-methoxyphenyl)methyl]pyridine
• Synonyms: 2-Chloro-5-[(4-methoxyphenyl)methyl]pyridine

Database IDs

• MDL Number: MFCD22126116
• PubChem SID: 162031699
• PubChem CID: 66545124

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.513888
• LogD (pH = 7.4): 3.5139177
• Log P: 3.513918
• Molar Refractivity: 65.9676 cm^3
• Polarizability: 25.225954 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 49 °C; 46-49°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%