3-(phenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 21169
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: N1CC(COc2ccccc2)CC1.Cl
• Canonical SMILES: C1NCC(C1)COc1ccccc1.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-2-4-11(5-3-1)13-9-10-6-7-12-8-10;/h1-5,10,12H,6-9H2;1H
• InChIKey: KLFBGGKKHILQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(phenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-(Phenoxymethyl)pyrrolidine hydrochloride

Database IDs

• CAS Number: 1185299-28-8
• MDL Number: MFCD09997929
• PubChem SID: 160984476
• PubChem CID: 46735761

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7226516
• LogD (pH = 7.4): -1.5640416
• Log P: 1.5169215
• Molar Refractivity: 52.7958 cm^3
• Polarizability: 21.025417 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 2.09

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%