3-[(4-chlorophenyl)methyl]azetidine hydrochloride

• ChemBase ID: 286279
• Molecular Formular: C10H13Cl2N
• Molecular Mass: 218.12292
• Monoisotopic Mass: 217.04250478
• SMILES: N1CC(Cc2ccc(Cl)cc2)C1.Cl
• Canonical SMILES: Clc1ccc(cc1)CC1CNC1.Cl
• InChI: InChI=1S/C10H12ClN.ClH/c11-10-3-1-8(2-4-10)5-9-6-12-7-9;/h1-4,9,12H,5-7H2;1H
• InChIKey: PSIRLXNHCVRNPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)methyl]azetidine hydrochloride
• IUPAC Traditional name: 3-[(4-chlorophenyl)methyl]azetidine hydrochloride
• Synonyms: 3-[(4-chlorophenyl)methyl]azetidine hydrochloride

Database IDs

• MDL Number: MFCD21602758
• PubChem SID: 180671810
• PubChem CID: 71434101

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.874574
• LogD (pH = 7.4): -0.42587993
• Log P: 2.3572972
• Molar Refractivity: 51.507 cm^3
• Polarizability: 20.272673 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 2.467

Product Information

• Purity: 95%