3-(2-chloro-4-methylphenoxy)pyrrolidine hydrochloride

• ChemBase ID: 46975
• Molecular Formular: C11H15Cl2NO
• Molecular Mass: 248.1489
• Monoisotopic Mass: 247.05306947
• SMILES: c1(c(cc(cc1)C)Cl)OC1CCNC1.Cl
• Canonical SMILES: Cc1ccc(c(c1)Cl)OC1CNCC1.Cl
• InChI: InChI=1S/C11H14ClNO.ClH/c1-8-2-3-11(10(12)6-8)14-9-4-5-13-7-9;/h2-3,6,9,13H,4-5,7H2,1H3;1H
• InChIKey: FXKXVAXSBVNWRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-4-methylphenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-chloro-4-methylphenoxy)pyrrolidine hydrochloride
• Synonyms: 3-(2-Chloro-4-methylphenoxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560862
• PubChem SID: 162051738
• PubChem CID: 56830826

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.71275645
• LogD (pH = 7.4): -0.20633335
• Log P: 2.516839
• Molar Refractivity: 57.6582 cm^3
• Polarizability: 22.813921 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