3-phenoxypyrrolidine hydrochloride

• ChemBase ID: 21029
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: N1CCC(Oc2ccccc2)C1.Cl
• Canonical SMILES: C1NCC(C1)Oc1ccccc1.Cl
• InChI: InChI=1S/C10H13NO.ClH/c1-2-4-9(5-3-1)12-10-6-7-11-8-10;/h1-5,10-11H,6-8H2;1H
• InChIKey: NHLZTNBPPGIUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxypyrrolidine hydrochloride
• IUPAC Traditional name: 3-phenoxypyrrolidine hydrochloride
• Synonyms: 3-Phenoxypyrrolidine hydrochloride

Database IDs

• CAS Number: 21767-15-7
• MDL Number: MFCD09879231
• PubChem SID: 160984336
• PubChem CID: 45075475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8310982
• LogD (pH = 7.4): -1.3459517
• Log P: 1.399373
• Molar Refractivity: 47.8122 cm^3
• Polarizability: 19.179514 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