3-(2-chlorophenoxy)pyrrolidine hydrochloride

• ChemBase ID: 21032
• Molecular Formular: C10H13Cl2NO
• Molecular Mass: 234.12232
• Monoisotopic Mass: 233.0374194
• SMILES: N1CCC(Oc2c(cccc2)Cl)C1.Cl
• Canonical SMILES: Clc1ccccc1OC1CNCC1.Cl
• InChI: InChI=1S/C10H12ClNO.ClH/c11-9-3-1-2-4-10(9)13-8-5-6-12-7-8;/h1-4,8,12H,5-7H2;1H
• InChIKey: LTLSKZXQXKHRPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-chlorophenoxy)pyrrolidine hydrochloride
• Synonyms: 3-(2-Chlorophenoxy)pyrrolidine hydrochloride

Database IDs

• CAS Number: 1185298-15-0
• MDL Number: MFCD09879232
• PubChem SID: 160984339
• PubChem CID: 45075477

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.225789
• LogD (pH = 7.4): -0.71025443
• Log P: 2.0034177
• Molar Refractivity: 52.617 cm^3
• Polarizability: 21.050999 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