4-[chloro(phenyl)methyl]pyridine hydrochloride

• ChemBase ID: 86185
• Molecular Formular: C12H11Cl2N
• Molecular Mass: 240.12844
• Monoisotopic Mass: 239.02685472
• SMILES: n1ccc(cc1)C(c1ccccc1)Cl.Cl
• Canonical SMILES: ClC(c1ccncc1)c1ccccc1.Cl
• InChI: InChI=1S/C12H10ClN.ClH/c13-12(10-4-2-1-3-5-10)11-6-8-14-9-7-11;/h1-9,12H;1H
• InChIKey: QCXRPPJCEMIESN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[chloro(phenyl)methyl]pyridine hydrochloride
• IUPAC Traditional name: 4-[chloro(phenyl)methyl]pyridine hydrochloride
• Synonyms: 4-[chloro(phenyl)methyl]pyridine hydrochloride

Database IDs

• MDL Number: MFCD01934578
• PubChem SID: 162073301
• PubChem CID: 2797868

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0205357
• LogD (pH = 7.4): 3.125489
• Log P: 3.1270556
• Molar Refractivity: 58.0508 cm^3
• Polarizability: 22.679174 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true