1-[2-(chloromethyl)phenyl]pyrrolidine hydrochloride

• ChemBase ID: 279097
• Molecular Formular: C11H15Cl2N
• Molecular Mass: 232.1495
• Monoisotopic Mass: 231.05815485
• SMILES: N1(c2c(CCl)cccc2)CCCC1.Cl
• Canonical SMILES: ClCc1ccccc1N1CCCC1.Cl
• InChI: InChI=1S/C11H14ClN.ClH/c12-9-10-5-1-2-6-11(10)13-7-3-4-8-13;/h1-2,5-6H,3-4,7-9H2;1H
• InChIKey: UKYVRINWHMBQEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(chloromethyl)phenyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 1-[2-(chloromethyl)phenyl]pyrrolidine hydrochloride
• Synonyms: 1-[2-(chloromethyl)phenyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD20233591
• PubChem SID: 164335007
• PubChem CID: 54595137

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.070503
• LogD (pH = 7.4): 3.0742807
• Log P: 3.0743291
• Molar Refractivity: 57.8945 cm^3
• Polarizability: 21.757317 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.983

Product Information

• Purity: 95%