5-(chloromethyl)-2-(4-methylphenyl)-1,3-oxazolidine

• ChemBase ID: 232482
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C1(NCC(O1)CCl)c1ccc(cc1)C
• Canonical SMILES: ClCC1CNC(O1)c1ccc(cc1)C
• InChI: InChI=1S/C11H14ClNO/c1-8-2-4-9(5-3-8)11-13-7-10(6-12)14-11/h2-5,10-11,13H,6-7H2,1H3
• InChIKey: ADZPAMCMIRQXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-(4-methylphenyl)-1,3-oxazolidine
• IUPAC Traditional name: 5-(chloromethyl)-2-(4-methylphenyl)-1,3-oxazolidine
• Synonyms: 5-(chloromethyl)-2-(4-methylphenyl)-1,3-oxazolidine

Database IDs

• MDL Number: MFCD04614706
• PubChem SID: 164288392
• PubChem CID: 3791908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7158753
• LogD (pH = 7.4): 2.4037871
• Log P: 2.8766506
• Molar Refractivity: 57.1728 cm^3
• Polarizability: 22.75613 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.55

Product Information

• Purity: 95%