3-(1-chloroethyl)pyridine hydrochloride

• ChemBase ID: 267116
• Molecular Formular: C7H9Cl2N
• Molecular Mass: 178.05906
• Monoisotopic Mass: 177.01120465
• SMILES: c1(C(Cl)C)cnccc1.Cl
• Canonical SMILES: CC(c1cccnc1)Cl.Cl
• InChI: InChI=1S/C7H8ClN.ClH/c1-6(8)7-3-2-4-9-5-7;/h2-6H,1H3;1H
• InChIKey: LOXFGOFMNUTNME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-chloroethyl)pyridine hydrochloride
• IUPAC Traditional name: 3-(1-chloroethyl)pyridine hydrochloride
• Synonyms: 3-(1-chloroethyl)pyridine hydrochloride

Database IDs

• MDL Number: MFCD16547538
• PubChem SID: 164323026
• PubChem CID: 47002938

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.69028
• LogD (pH = 7.4): 1.7584295
• Log P: 1.7593905
• Molar Refractivity: 38.1868 cm^3
• Polarizability: 14.924422 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.736

Product Information

• Purity: 95%