3-(3-bromophenoxy)pyrrolidine hydrochloride

• ChemBase ID: 21052
• Molecular Formular: C10H13BrClNO
• Molecular Mass: 278.57332
• Monoisotopic Mass: 276.98690372
• SMILES: N1CCC(Oc2cccc(c2)Br)C1.Cl
• Canonical SMILES: Brc1cccc(c1)OC1CNCC1.Cl
• InChI: InChI=1S/C10H12BrNO.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: CBHYADKFFREZNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(3-bromophenoxy)pyrrolidine hydrochloride
• Synonyms: 3-(3-Bromophenoxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD09879238
• PubChem SID: 160984359
• PubChem CID: 45075498

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0620099
• LogD (pH = 7.4): -0.5685788
• Log P: 2.1681256
• Molar Refractivity: 55.435 cm^3
• Polarizability: 21.92644 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