5-(chloromethyl)-3-(3,4-dichlorophenyl)-1,3-oxazolidin-2-one

• ChemBase ID: 116883
• Molecular Formular: C10H8Cl3NO2
• Molecular Mass: 280.53502
• Monoisotopic Mass: 278.96206154
• SMILES: C1(=O)N(c2cc(c(cc2)Cl)Cl)CC(O1)CCl
• Canonical SMILES: ClCC1OC(=O)N(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H8Cl3NO2/c11-4-7-5-14(10(15)16-7)6-1-2-8(12)9(13)3-6/h1-3,7H,4-5H2
• InChIKey: JYRRABPMIWWXDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(3,4-dichlorophenyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-(chloromethyl)-3-(3,4-dichlorophenyl)-1,3-oxazolidin-2-one
• Synonyms: 5-(chloromethyl)-3-(3,4-dichlorophenyl)-1,3-oxazolidin-2-one

Database IDs

• MDL Number: MFCD01024969
• PubChem SID: 162101953
• PubChem CID: 45496547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4551346
• LogD (pH = 7.4): 3.4551346
• Log P: 3.4551346
• Molar Refractivity: 62.3146 cm^3
• Polarizability: 24.62938 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.222

Product Information

• Purity: 95+%