2-(2-chlorophenyl)-1,3-oxazole

• ChemBase ID: 83177
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: n1c(c2ccccc2Cl)occ1
• Canonical SMILES: Clc1ccccc1c1ncco1
• InChI: InChI=1S/C9H6ClNO/c10-8-4-2-1-3-7(8)9-11-5-6-12-9/h1-6H
• InChIKey: IWUACMRENZNWBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-1,3-oxazole
• IUPAC Traditional name: 2-(2-chlorophenyl)-1,3-oxazole
• Synonyms: 2-(2-chlorophenyl)-1,3-oxazole

Database IDs

• CAS Number: 62881-98-5
• MDL Number: MFCD03407330
• PubChem SID: 162070296
• PubChem CID: 601574

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5439494
• LogD (pH = 7.4): 2.543952
• Log P: 2.5439522
• Molar Refractivity: 56.6738 cm^3
• Polarizability: 18.466902 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true