3-phenylazetidine hydrochloride

• ChemBase ID: 294743
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: Cl.C1(c2ccccc2)CNC1
• Canonical SMILES: N1CC(C1)c1ccccc1.Cl
• InChI: InChI=1S/C9H11N.ClH/c1-2-4-8(5-3-1)9-6-10-7-9;/h1-5,9-10H,6-7H2;1H
• InChIKey: AQGXRQBQWHYNMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylazetidine hydrochloride
• IUPAC Traditional name: 3-phenylazetidine hydrochloride
• Synonyms: 3-Phenylazetidine hydrochloride

Database IDs

• CAS Number: 7606-30-6
• MDL Number: MFCD08703190
• PubChem SID: 180680274
• PubChem CID: 45790003

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.9124712
• LogD (pH = 7.4): -1.24305
• Log P: 1.3086839
• Molar Refractivity: 42.1012 cm^3
• Polarizability: 16.616434 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%