2-(4-fluorophenyl)-1,3-thiazolidine

• ChemBase ID: 44330
• Molecular Formular: C9H10FNS
• Molecular Mass: 183.2458032
• Monoisotopic Mass: 183.05179855
• SMILES: C1(NCCS1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1NCCS1
• InChI: InChI=1S/C9H10FNS/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9,11H,5-6H2
• InChIKey: SPVFGDPOEAQORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1,3-thiazolidine
• IUPAC Traditional name: 2-(4-fluorophenyl)-1,3-thiazolidine
• Synonyms: 2-(4-Fluorophenyl)-1,3-thiazolane

Database IDs

• CAS Number: 67086-80-0
• MDL Number: MFCD01681205
• PubChem SID: 162049093
• PubChem CID: 3050852

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.144757E-5
• LogD (pH = 7.4): 1.7056566
• Log P: 2.23298
• Molar Refractivity: 49.6579 cm^3
• Polarizability: 19.36423 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82 °C; 80-82°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%