3-[4-chloro-2-(chloromethyl)phenoxymethyl]pyridine hydrochloride

• ChemBase ID: 259807
• Molecular Formular: C13H12Cl3NO
• Molecular Mass: 304.59948
• Monoisotopic Mass: 302.99844705
• SMILES: c1(c(OCc2cnccc2)ccc(c1)Cl)CCl.Cl
• Canonical SMILES: ClCc1cc(Cl)ccc1OCc1cccnc1.Cl
• InChI: InChI=1S/C13H11Cl2NO.ClH/c14-7-11-6-12(15)3-4-13(11)17-9-10-2-1-5-16-8-10;/h1-6,8H,7,9H2;1H
• InChIKey: ZLGXSDUFZLYPNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-chloro-2-(chloromethyl)phenoxymethyl]pyridine hydrochloride
• IUPAC Traditional name: 3-[4-chloro-2-(chloromethyl)phenoxymethyl]pyridine hydrochloride
• Synonyms: 3-[4-chloro-2-(chloromethyl)phenoxymethyl]pyridine hydrochloride

Database IDs

• MDL Number: MFCD12197038
• PubChem SID: 164315717
• PubChem CID: 42958967

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4539242
• LogD (pH = 7.4): 3.5128427
• Log P: 3.513662
• Molar Refractivity: 69.6486 cm^3
• Polarizability: 27.063038 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.747

Product Information

• Purity: 95%