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

• ChemBase ID: 53405
• Molecular Formular: C11H12BrNO3
• Molecular Mass: 286.12188
• Monoisotopic Mass: 285.00005525
• SMILES: C1(=O)N(c2ccc(cc2)OC)CC(O1)CBr
• Canonical SMILES: BrCC1CN(C(=O)O1)c1ccc(cc1)OC
• InChI: InChI=1S/C11H12BrNO3/c1-15-9-4-2-8(3-5-9)13-7-10(6-12)16-11(13)14/h2-5,10H,6-7H2,1H3
• InChIKey: RZUIXWZEMZSSDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 121082-86-8
• MDL Number: MFCD17167323
• PubChem SID: 162058168
• PubChem CID: 15158300

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2748692
• LogD (pH = 7.4): 2.2748694
• Log P: 2.2748694
• Molar Refractivity: 62.1517 cm^3
• Polarizability: 24.199692 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%