5-(chloromethyl)-3-(3-chlorophenyl)-1,3-oxazolidin-2-one

• ChemBase ID: 116879
• Molecular Formular: C10H9Cl2NO2
• Molecular Mass: 246.08996
• Monoisotopic Mass: 245.00103389
• SMILES: C1(=O)N(c2cc(Cl)ccc2)CC(O1)CCl
• Canonical SMILES: ClCC1OC(=O)N(C1)c1cccc(c1)Cl
• InChI: InChI=1S/C10H9Cl2NO2/c11-5-9-6-13(10(14)15-9)8-3-1-2-7(12)4-8/h1-4,9H,5-6H2
• InChIKey: ZBBHAYPQIYWBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(3-chlorophenyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-(chloromethyl)-3-(3-chlorophenyl)-1,3-oxazolidin-2-one
• Synonyms: 5-(chloromethyl)-3-(3-chlorophenyl)-1,3-oxazolidin-2-one

Database IDs

• MDL Number: MFCD01024970
• PubChem SID: 162102454
• PubChem CID: 45496544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.85109
• LogD (pH = 7.4): 2.85109
• Log P: 2.85109
• Molar Refractivity: 57.5098 cm^3
• Polarizability: 22.646488 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.632

Product Information

• Purity: 95+%