5-(bromomethyl)-3-(4-fluorophenyl)-1,3-oxazolidin-2-one

• ChemBase ID: 53404
• Molecular Formular: C10H9BrFNO2
• Molecular Mass: 274.0863632
• Monoisotopic Mass: 272.98006875
• SMILES: C1(=O)N(c2ccc(cc2)F)CC(O1)CBr
• Canonical SMILES: BrCC1CN(C(=O)O1)c1ccc(cc1)F
• InChI: InChI=1S/C10H9BrFNO2/c11-5-9-6-13(10(14)15-9)8-3-1-7(12)2-4-8/h1-4,9H,5-6H2
• InChIKey: XJKABTHXZUEAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-3-(4-fluorophenyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-(bromomethyl)-3-(4-fluorophenyl)-1,3-oxazolidin-2-one
• Synonyms: 5-(Bromomethyl)-3-(4-fluorophenyl)-1,3-oxazolidin-2-one

Database IDs

• MDL Number: MFCD17167324
• PubChem SID: 162058167
• PubChem CID: 51000280

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5752425
• LogD (pH = 7.4): 2.5752425
• Log P: 2.5752425
• Molar Refractivity: 55.9049 cm^3
• Polarizability: 21.488192 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 104 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%