3-(2-fluorophenyl)pyrrolidine hydrochloride

• ChemBase ID: 55212
• Molecular Formular: C10H13ClFN
• Molecular Mass: 201.6683232
• Monoisotopic Mass: 201.07205532
• SMILES: C1NCCC1c1ccccc1F.Cl
• Canonical SMILES: Fc1ccccc1C1CNCC1.Cl
• InChI: InChI=1S/C10H12FN.ClH/c11-10-4-2-1-3-9(10)8-5-6-12-7-8;/h1-4,8,12H,5-7H2;1H
• InChIKey: PBZQWAHJDBRUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-fluorophenyl)pyrrolidine hydrochloride
• Synonyms: 3-(2-Fluorophenyl)pyrrolidine hydrochloride

Database IDs

• CAS Number: 885277-79-2
• MDL Number: MFCD03094757
• PubChem SID: 162059975
• PubChem CID: 45073973

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3832904
• LogD (pH = 7.4): -1.133274
• Log P: 1.8543978
• Molar Refractivity: 47.0174 cm^3
• Polarizability: 18.06184 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.077

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%