2-(1-chloroethyl)pyridine hydrochloride

• ChemBase ID: 263248
• Molecular Formular: C7H9Cl2N
• Molecular Mass: 178.05906
• Monoisotopic Mass: 177.01120465
• SMILES: n1c(C(Cl)C)cccc1.Cl
• Canonical SMILES: CC(c1ccccn1)Cl.Cl
• InChI: InChI=1S/C7H8ClN.ClH/c1-6(8)7-4-2-3-5-9-7;/h2-6H,1H3;1H
• InChIKey: KKSMVNMIWFOECC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-chloroethyl)pyridine hydrochloride
• IUPAC Traditional name: 2-(1-chloroethyl)pyridine hydrochloride
• Synonyms: 2-(1-chloroethyl)pyridine hydrochloride

Database IDs

• MDL Number: MFCD13196020
• PubChem SID: 164319158
• PubChem CID: 45792279

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9785076
• LogD (pH = 7.4): 1.9928652
• Log P: 1.9930516
• Molar Refractivity: 37.7397 cm^3
• Polarizability: 14.925802 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%