3-(3,4-dichlorophenoxy)pyrrolidine hydrochloride

• ChemBase ID: 21056
• Molecular Formular: C10H12Cl3NO
• Molecular Mass: 268.56738
• Monoisotopic Mass: 266.99844705
• SMILES: c1cc(OC2CCNC2)cc(c1Cl)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1Cl)OC1CNCC1.Cl
• InChI: InChI=1S/C10H11Cl2NO.ClH/c11-9-2-1-7(5-10(9)12)14-8-3-4-13-6-8;/h1-2,5,8,13H,3-4,6H2;1H
• InChIKey: SHIHUVDMFXISMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dichlorophenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(3,4-dichlorophenoxy)pyrrolidine hydrochloride
• Synonyms: 3-(3,4-Dichlorophenoxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD09997068
• PubChem SID: 160984363
• PubChem CID: 46735719

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6225
• LogD (pH = 7.4): -0.1248581
• Log P: 2.6074624
• Molar Refractivity: 57.4218 cm^3
• Polarizability: 22.956556 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.156

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%