5-(bromomethyl)-3-phenyl-1,3-oxazolidin-2-one

• ChemBase ID: 53406
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: C1(=O)N(CC(O1)CBr)c1ccccc1
• Canonical SMILES: BrCC1CN(C(=O)O1)c1ccccc1
• InChI: InChI=1S/C10H10BrNO2/c11-6-9-7-12(10(13)14-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2
• InChIKey: HCZAPBYNLIYPIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98963-12-3
• MDL Number: MFCD17167320
• PubChem SID: 162058169
• PubChem CID: 51000278

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4325407
• LogD (pH = 7.4): 2.4325407
• Log P: 2.4325407
• Molar Refractivity: 55.6885 cm^3
• Polarizability: 21.63752 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 103 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%