2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole

• ChemBase ID: 270939
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: [N+](=O)(c1cc(c2oc(nc2)CCCl)ccc1)[O-]
• Canonical SMILES: ClCCc1ncc(o1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H9ClN2O3/c12-5-4-11-13-7-10(17-11)8-2-1-3-9(6-8)14(15)16/h1-3,6-7H,4-5H2
• InChIKey: NMBBQGLEZBTNCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole
• IUPAC Traditional name: 2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole
• Synonyms: 2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole

Database IDs

• MDL Number: MFCD11182497
• PubChem SID: 164326849
• PubChem CID: 43144288

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3197486
• LogD (pH = 7.4): 2.319769
• Log P: 2.3197691
• Molar Refractivity: 62.9991 cm^3
• Polarizability: 24.585793 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.209

Product Information

• Purity: 95%