3-(2,4,5-trichlorophenoxy)pyrrolidine hydrochloride

• ChemBase ID: 47180
• Molecular Formular: C10H11Cl4NO
• Molecular Mass: 303.01244
• Monoisotopic Mass: 300.9594747
• SMILES: c1(cc(c(cc1Cl)Cl)Cl)OC1CCNC1.Cl
• Canonical SMILES: Clc1cc(Cl)c(cc1OC1CNCC1)Cl.Cl
• InChI: InChI=1S/C10H10Cl3NO.ClH/c11-7-3-9(13)10(4-8(7)12)15-6-1-2-14-5-6;/h3-4,6,14H,1-2,5H2;1H
• InChIKey: KFGHNXDMEJYMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4,5-trichlorophenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2,4,5-trichlorophenoxy)pyrrolidine hydrochloride
• Synonyms: 3-(2,4,5-Trichlorophenoxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13561061
• PubChem SID: 162051943
• PubChem CID: 56831057

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.017174548
• LogD (pH = 7.4): 0.5103496
• Log P: 3.211507
• Molar Refractivity: 62.2266 cm^3
• Polarizability: 24.905264 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