5-(3-chlorophenyl)-1,3-oxazole

• ChemBase ID: 91789
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: n1coc(c1)c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)c1cnco1
• InChI: InChI=1S/C9H6ClNO/c10-8-3-1-2-7(4-8)9-5-11-6-12-9/h1-6H
• InChIKey: NJVHPUNGYNOCQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenyl)-1,3-oxazole
• IUPAC Traditional name: 5-(3-chlorophenyl)-1,3-oxazole
• Synonyms: 5-(3-Chlorophenyl)-1,3-oxazole 98%

Database IDs

• CAS Number: 89808-76-4
• MDL Number: MFCD00084974
• PubChem SID: 162078488
• PubChem CID: 2735797

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0864027
• LogD (pH = 7.4): 2.0864084
• Log P: 2.0864084
• Molar Refractivity: 46.5859 cm^3
• Polarizability: 19.121712 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48°C

Safety Information

• Storage Warning: Irritant