3-(3-chlorophenoxy)pyrrolidine hydrochloride

• ChemBase ID: 21054
• Molecular Formular: C10H13Cl2NO
• Molecular Mass: 234.12232
• Monoisotopic Mass: 233.0374194
• SMILES: N1CCC(Oc2cccc(c2)Cl)C1.Cl
• Canonical SMILES: Clc1cccc(c1)OC1CNCC1.Cl
• InChI: InChI=1S/C10H12ClNO.ClH/c11-8-2-1-3-9(6-8)13-10-4-5-12-7-10;/h1-3,6,10,12H,4-5,7H2;1H
• InChIKey: PLZHYTNQTCPVLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(3-chlorophenoxy)pyrrolidine hydrochloride
• Synonyms: 3-(3-Chlorophenoxy)pyrrolidine hydrochloride

Database IDs

• CAS Number: 28491-00-1
• MDL Number: MFCD09879240
• PubChem SID: 160984361
• PubChem CID: 45075502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2266364
• LogD (pH = 7.4): -0.73122066
• Log P: 2.0034177
• Molar Refractivity: 52.617 cm^3
• Polarizability: 21.033377 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false