2-[4-(2-bromoethoxy)phenyl]-1,3-thiazolidine

• ChemBase ID: 44471
• Molecular Formular: C11H14BrNOS
• Molecular Mass: 288.20396
• Monoisotopic Mass: 286.99794707
• SMILES: C1(NCCS1)c1ccc(cc1)OCCBr
• Canonical SMILES: BrCCOc1ccc(cc1)C1NCCS1
• InChI: InChI=1S/C11H14BrNOS/c12-5-7-14-10-3-1-9(2-4-10)11-13-6-8-15-11/h1-4,11,13H,5-8H2
• InChIKey: BKAUWTAOEQBMRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-bromoethoxy)phenyl]-1,3-thiazolidine
• IUPAC Traditional name: 2-[4-(2-bromoethoxy)phenyl]-1,3-thiazolidine
• Synonyms: 2-Bromoethyl 4-(1,3-thiazolan-2-yl)phenyl ether

Database IDs

• MDL Number: MFCD09027176
• PubChem SID: 162049234
• PubChem CID: 18526264

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4576438
• LogD (pH = 7.4): 2.1799319
• Log P: 2.7825918
• Molar Refractivity: 68.2315 cm^3
• Polarizability: 26.72249 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%